(2S,4S)-4-[2-[2-[3-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaen-5-yl]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide;(2S,4S)-4-[3-[2-[3-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaen-5-yl]ethylamino]-3-oxopropoxy]ethoxy]propanoylamino]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide;(2S,4S)-4-[2-[2-[3-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaen-5-yl]ethyl-methylamino]-3-oxopropoxy]ethoxy]ethylamino]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide

C164H224N36O25 — CID 167686109

About (2S,4S)-4-[2-[2-[3-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaen-5-yl]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide;(2S,4S)-4-[3-[2-[3-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaen-5-yl]ethylamino]-3-oxopropoxy]ethoxy]propanoylamino]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide;(2S,4S)-4-[2-[2-[3-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaen-5-yl]ethyl-methylamino]-3-oxopropoxy]ethoxy]ethylamino]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide

(2S,4S)-4-[2-[2-[3-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaen-5-yl]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide;(2S,4S)-4-[3-[2-[3-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaen-5-yl]ethylamino]-3-oxopropoxy]ethoxy]propanoylamino]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide;(2S,4S)-4-[2-[2-[3-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaen-5-yl]ethyl-methylamino]-3-oxopropoxy]ethoxy]ethylamino]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide (PubChem CID 167686109) has the molecular formula C164H224N36O25 and a molecular weight of 3099.82 g/mol. Its IUPAC name is (2S,4S)-4-[2-[2-[3-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaen-5-yl]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide;(2S,4S)-4-[3-[2-[3-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaen-5-yl]ethylamino]-3-oxopropoxy]ethoxy]propanoylamino]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide;(2S,4S)-4-[2-[2-[3-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaen-5-yl]ethyl-methylamino]-3-oxopropoxy]ethoxy]ethylamino]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4S)-4-[2-[2-[3-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaen-5-yl]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide;(2S,4S)-4-[3-[2-[3-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaen-5-yl]ethylamino]-3-oxopropoxy]ethoxy]propanoylamino]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide;(2S,4S)-4-[2-[2-[3-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaen-5-yl]ethyl-methylamino]-3-oxopropoxy]ethoxy]ethylamino]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide
• PubChem CID: 167686109
• Molecular Formula: C164H224N36O25
• Molecular Weight: 3099.82 g/mol
• Exact Mass: 3097.74
• IUPAC Name: (2S,4S)-4-[2-[2-[3-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaen-5-yl]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide;(2S,4S)-4-[3-[2-[3-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaen-5-yl]ethylamino]-3-oxopropoxy]ethoxy]propanoylamino]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide;(2S,4S)-4-[2-[2-[3-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaen-5-yl]ethyl-methylamino]-3-oxopropoxy]ethoxy]ethylamino]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide
• SMILES: [C-]#[N+]c1nn(CCN(C)C(=O)CCOCCOCCN[C@H]2C[C@@H](C(=O)N[C@H](CC)c3ccccc3)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C2)c2c1-c1cnc(N)c(c1)O[C@H](C)c1cc(C)ccc1C(=O)N(C)C2.[C-]#[N+]c1nn(CCNC(=O)CCOCCOCCC(=O)N[C@H]2C[C@@H](C(=O)N[C@H](CC)c3ccccc3)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C2)c2c1-c1cnc(N)c(c1)O[C@H](C)c1cc(C)ccc1C(=O)N(C)C2.[C-]#[N+]c1nn(CCNC(=O)CCOCCOCCN[C@H]2C[C@@H](C(=O)N[C@H](CC)c3ccccc3)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C2)c2c1-c1cnc(N)c(c1)O[C@H](C)c1cc(C)ccc1C(=O)N(C)C2
• InChI: InChI=1S/C55H74N12O9.C55H76N12O8.C54H74N12O8/c1-11-41(36-15-13-12-14-16-36)62-52(71)42-29-38(31-66(42)54(73)48(55(5,6)7)63-51(70)34(3)57-8)61-46(69)20-24-75-26-25-74-23-19-45(68)59-21-22-67-43-32-65(10)53(72)39-18-17-33(2)27-40(39)35(4)76-44-28-37(30-60-49(44)56)47(43)50(58-9)64-67;1-12-42(37-16-14-13-15-17-37)61-52(70)43-30-39(32-66(43)54(72)48(55(5,6)7)62-51(69)35(3)57-8)59-21-25-74-27-26-73-24-20-46(68)64(10)22-23-67-44-33-65(11)53(71)40-19-18-34(2)28-41(40)36(4)75-45-29-38(31-60-49(45)56)47(44)50(58-9)63-67;1-11-41(36-15-13-12-14-16-36)61-51(69)42-29-38(31-65(42)53(71)47(54(5,6)7)62-50(68)34(3)56-8)58-21-24-73-26-25-72-23-19-45(67)59-20-22-66-43-32-64(10)52(70)39-18-17-33(2)27-40(39)35(4)74-44-28-37(30-60-48(44)55)46(43)49(57-9)63-66/h12-18,27-28,30,34-35,38,41-42,48,57H,11,19-26,29,31-32H2,1-8,10H3,(H2,56,60)(H,59,68)(H,61,69)(H,62,71)(H,63,70);13-19,28-29,31,35-36,39,42-43,48,57,59H,12,20-27,30,32-33H2,1-8,10-11H3,(H2,56,60)(H,61,70)(H,62,69);12-18,27-28,30,34-35,38,41-42,47,56,58H,11,19-26,29,31-32H2,1-8,10H3,(H2,55,60)(H,59,67)(H,61,69)(H,62,68)/t34-,35+,38-,41+,42-,48+;35-,36+,39-,42+,43-,48+;34-,35+,38-,41+,42-,47+/m000/s1
• InChIKey: WFYXNMWAPCWQOL-CXZVUTOGSA-N
• XLogP: 14.11
• TPSA: 730.56 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 42
• Rotatable Bonds: 63
• Heavy Atoms: 225
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3099.82
LogP ≤ 5	14.11
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-[2-[2-[3-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaen-5-yl]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide;(2S,4S)-4-[3-[2-[3-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaen-5-yl]ethylamino]-3-oxopropoxy]ethoxy]propanoylamino]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide;(2S,4S)-4-[2-[2-[3-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaen-5-yl]ethyl-methylamino]-3-oxopropoxy]ethoxy]ethylamino]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4S)-4-[2-[2-[3-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaen-5-yl]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide;(2S,4S)-4-[3-[2-[3-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaen-5-yl]ethylamino]-3-oxopropoxy]ethoxy]propanoylamino]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide;(2S,4S)-4-[2-[2-[3-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaen-5-yl]ethyl-methylamino]-3-oxopropoxy]ethoxy]ethylamino]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide (CID 167686109) is (2S,4S)-4-[2-[2-[3-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaen-5-yl]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide;(2S,4S)-4-[3-[2-[3-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaen-5-yl]ethylamino]-3-oxopropoxy]ethoxy]propanoylamino]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide;(2S,4S)-4-[2-[2-[3-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaen-5-yl]ethyl-methylamino]-3-oxopropoxy]ethoxy]ethylamino]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4S)-4-[2-[2-[3-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaen-5-yl]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide;(2S,4S)-4-[3-[2-[3-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaen-5-yl]ethylamino]-3-oxopropoxy]ethoxy]propanoylamino]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide;(2S,4S)-4-[2-[2-[3-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaen-5-yl]ethyl-methylamino]-3-oxopropoxy]ethoxy]ethylamino]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4S)-4-[2-[2-[3-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaen-5-yl]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide;(2S,4S)-4-[3-[2-[3-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaen-5-yl]ethylamino]-3-oxopropoxy]ethoxy]propanoylamino]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide;(2S,4S)-4-[2-[2-[3-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaen-5-yl]ethyl-methylamino]-3-oxopropoxy]ethoxy]ethylamino]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide is [C-]#[N+]c1nn(CCN(C)C(=O)CCOCCOCCN[C@H]2C[C@@H](C(=O)N[C@H](CC)c3ccccc3)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C2)c2c1-c1cnc(N)c(c1)O[C@H](C)c1cc(C)ccc1C(=O)N(C)C2.[C-]#[N+]c1nn(CCNC(=O)CCOCCOCCC(=O)N[C@H]2C[C@@H](C(=O)N[C@H](CC)c3ccccc3)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C2)c2c1-c1cnc(N)c(c1)O[C@H](C)c1cc(C)ccc1C(=O)N(C)C2.[C-]#[N+]c1nn(CCNC(=O)CCOCCOCCN[C@H]2C[C@@H](C(=O)N[C@H](CC)c3ccccc3)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C2)c2c1-c1cnc(N)c(c1)O[C@H](C)c1cc(C)ccc1C(=O)N(C)C2.

What is the InChIKey of (2S,4S)-4-[2-[2-[3-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaen-5-yl]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide;(2S,4S)-4-[3-[2-[3-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaen-5-yl]ethylamino]-3-oxopropoxy]ethoxy]propanoylamino]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide;(2S,4S)-4-[2-[2-[3-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaen-5-yl]ethyl-methylamino]-3-oxopropoxy]ethoxy]ethylamino]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide?

The InChIKey is WFYXNMWAPCWQOL-CXZVUTOGSA-N. The full InChI is InChI=1S/C55H74N12O9.C55H76N12O8.C54H74N12O8/c1-11-41(36-15-13-12-14-16-36)62-52(71)42-29-38(31-66(42)54(73)48(55(5,6)7)63-51(70)34(3)57-8)61-46(69)20-24-75-26-25-74-23-19-45(68)59-21-22-67-43-32-65(10)53(72)39-18-17-33(2)27-40(39)35(4)76-44-28-37(30-60-49(44)56)47(43)50(58-9)64-67;1-12-42(37-16-14-13-15-17-37)61-52(70)43-30-39(32-66(43)54(72)48(55(5,6)7)62-51(69)35(3)57-8)59-21-25-74-27-26-73-24-20-46(68)64(10)22-23-67-44-33-65(11)53(71)40-19-18-34(2)28-41(40)36(4)75-45-29-38(31-60-49(45)56)47(44)50(58-9)63-67;1-11-41(36-15-13-12-14-16-36)61-51(69)42-29-38(31-65(42)53(71)47(54(5,6)7)62-50(68)34(3)56-8)58-21-24-73-26-25-72-23-19-45(67)59-20-22-66-43-32-64(10)52(70)39-18-17-33(2)27-40(39)35(4)74-44-28-37(30-60-48(44)55)46(43)49(57-9)63-66/h12-18,27-28,30,34-35,38,41-42,48,57H,11,19-26,29,31-32H2,1-8,10H3,(H2,56,60)(H,59,68)(H,61,69)(H,62,71)(H,63,70);13-19,28-29,31,35-36,39,42-43,48,57,59H,12,20-27,30,32-33H2,1-8,10-11H3,(H2,56,60)(H,61,70)(H,62,69);12-18,27-28,30,34-35,38,41-42,47,56,58H,11,19-26,29,31-32H2,1-8,10H3,(H2,55,60)(H,59,67)(H,61,69)(H,62,68)/t34-,35+,38-,41+,42-,48+;35-,36+,39-,42+,43-,48+;34-,35+,38-,41+,42-,47+/m000/s1.

What are the key properties of (2S,4S)-4-[2-[2-[3-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaen-5-yl]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide;(2S,4S)-4-[3-[2-[3-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaen-5-yl]ethylamino]-3-oxopropoxy]ethoxy]propanoylamino]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide;(2S,4S)-4-[2-[2-[3-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaen-5-yl]ethyl-methylamino]-3-oxopropoxy]ethoxy]ethylamino]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide?

(2S,4S)-4-[2-[2-[3-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaen-5-yl]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide;(2S,4S)-4-[3-[2-[3-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaen-5-yl]ethylamino]-3-oxopropoxy]ethoxy]propanoylamino]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide;(2S,4S)-4-[2-[2-[3-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaen-5-yl]ethyl-methylamino]-3-oxopropoxy]ethoxy]ethylamino]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide has a molecular weight of 3099.82 g/mol, XLogP of 14.11, 63 rotatable bonds, 17 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-4-[2-[2-[3-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaen-5-yl]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide;(2S,4S)-4-[3-[2-[3-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaen-5-yl]ethylamino]-3-oxopropoxy]ethoxy]propanoylamino]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide;(2S,4S)-4-[2-[2-[3-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaen-5-yl]ethyl-methylamino]-3-oxopropoxy]ethoxy]ethylamino]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 167686109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).