(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),2,5,10(15),11,13,18,20-octaen-4-yl]ethyl-methylamino]-3-oxopropoxy]ethoxy]ethylamino]-1-[(2S)-3,3-dimethyl-2-[[(3S)-3-(methylamino)but-1-en-2-yl]amino]butanoyl]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide — IUPAC name, SMILES, InChIKey & properties

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),2,5,10(15),11,13,18,20-octaen-4-yl]ethyl-methylamino]-3-oxopropoxy]ethoxy]ethylamino]-1-[(2S)-3,3-dimethyl-2-[[(3S)-3-(methylamino)but-1-en-2-yl]amino]butanoyl]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

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),2,5,10(15),11,13,18,20-octaen-4-yl]ethyl-methylamino]-3-oxopropoxy]ethoxy]ethylamino]-1-[(2S)-3,3-dimethyl-2-[[(3S)-3-(methylamino)but-1-en-2-yl]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),2,5,10(15),11,13,18,20-octaen-4-yl]ethyl-methylamino]-3-oxopropoxy]ethoxy]ethylamino]-1-[(2S)-3,3-dimethyl-2-[[(3S)-3-(methylamino)but-1-en-2-yl]amino]butanoyl]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide (PubChem CID 167688740) has the molecular formula C56H78N12O7 and a molecular weight of 1031.32 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),2,5,10(15),11,13,18,20-octaen-4-yl]ethyl-methylamino]-3-oxopropoxy]ethoxy]ethylamino]-1-[(2S)-3,3-dimethyl-2-[[(3S)-3-(methylamino)but-1-en-2-yl]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),2,5,10(15),11,13,18,20-octaen-4-yl]ethyl-methylamino]-3-oxopropoxy]ethoxy]ethylamino]-1-[(2S)-3,3-dimethyl-2-[[(3S)-3-(methylamino)but-1-en-2-yl]amino]butanoyl]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide
PubChem CID	167688740
Molecular Formula	C56H78N12O7
Molecular Weight	1031.32 g/mol
Exact Mass	1030.61
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),2,5,10(15),11,13,18,20-octaen-4-yl]ethyl-methylamino]-3-oxopropoxy]ethoxy]ethylamino]-1-[(2S)-3,3-dimethyl-2-[[(3S)-3-(methylamino)but-1-en-2-yl]amino]butanoyl]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide
SMILES	[C-]#[N+]c1c2c(nn1CCN(C)C(=O)CCOCCOCCN[C@H]1C[C@@H](C(=O)N[C@H](CC)c3ccccc3)N(C(=O)[C@@H](NC(=C)[C@H](C)NC)C(C)(C)C)C1)CN(C)C(=O)c1ccc(C)cc1[C@@H](C)Oc1cc-2cnc1N
InChI	InChI=1S/C56H78N12O7/c1-13-44(39-17-15-14-16-18-39)63-53(70)46-31-41(33-67(46)55(72)50(56(6,7)8)62-37(4)36(3)58-9)60-22-26-74-28-27-73-25-21-48(69)65(11)23-24-68-52(59-10)49-40-30-47(51(57)61-32-40)75-38(5)43-29-35(2)19-20-42(43)54(71)66(12)34-45(49)64-68/h14-20,29-30,32,36,38,41,44,46,50,58,60,62H,4,13,21-28,31,33-34H2,1-3,5-9,11-12H3,(H2,57,61)(H,63,70)/t36-,38+,41-,44+,46-,50+/m0/s1
InChIKey	QSDHZSGQPQVALY-CVSNWUFOSA-N
XLogP	5.95
TPSA	214.90 Å²
H-Bond Donors	5
H-Bond Acceptors	14
Rotatable Bonds	22
Heavy Atoms	75
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1031.32
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Analyze (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),2,5,10(15),11,13,18,20-octaen-4-yl]ethyl-methylamino]-3-oxopropoxy]ethoxy]ethylamino]-1-[(2S)-3,3-dimethyl-2-[[(3S)-3-(methylamino)but-1-en-2-yl]amino]butanoyl]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide with MolForge

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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),2,5,10(15),11,13,18,20-octaen-4-yl]ethyl-methylamino]-3-oxopropoxy]ethoxy]ethylamino]-1-[(2S)-3,3-dimethyl-2-[[(3S)-3-(methylamino)but-1-en-2-yl]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),2,5,10(15),11,13,18,20-octaen-4-yl]ethyl-methylamino]-3-oxopropoxy]ethoxy]ethylamino]-1-[(2S)-3,3-dimethyl-2-[[(3S)-3-(methylamino)but-1-en-2-yl]amino]butanoyl]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide (CID 167688740) 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),2,5,10(15),11,13,18,20-octaen-4-yl]ethyl-methylamino]-3-oxopropoxy]ethoxy]ethylamino]-1-[(2S)-3,3-dimethyl-2-[[(3S)-3-(methylamino)but-1-en-2-yl]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),2,5,10(15),11,13,18,20-octaen-4-yl]ethyl-methylamino]-3-oxopropoxy]ethoxy]ethylamino]-1-[(2S)-3,3-dimethyl-2-[[(3S)-3-(methylamino)but-1-en-2-yl]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),2,5,10(15),11,13,18,20-octaen-4-yl]ethyl-methylamino]-3-oxopropoxy]ethoxy]ethylamino]-1-[(2S)-3,3-dimethyl-2-[[(3S)-3-(methylamino)but-1-en-2-yl]amino]butanoyl]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide is [C-]#[N+]c1c2c(nn1CCN(C)C(=O)CCOCCOCCN[C@H]1C[C@@H](C(=O)N[C@H](CC)c3ccccc3)N(C(=O)[C@@H](NC(=C)[C@H](C)NC)C(C)(C)C)C1)CN(C)C(=O)c1ccc(C)cc1[C@@H](C)Oc1cc-2cnc1N.

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),2,5,10(15),11,13,18,20-octaen-4-yl]ethyl-methylamino]-3-oxopropoxy]ethoxy]ethylamino]-1-[(2S)-3,3-dimethyl-2-[[(3S)-3-(methylamino)but-1-en-2-yl]amino]butanoyl]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide?

The InChIKey is QSDHZSGQPQVALY-CVSNWUFOSA-N. The full InChI is InChI=1S/C56H78N12O7/c1-13-44(39-17-15-14-16-18-39)63-53(70)46-31-41(33-67(46)55(72)50(56(6,7)8)62-37(4)36(3)58-9)60-22-26-74-28-27-73-25-21-48(69)65(11)23-24-68-52(59-10)49-40-30-47(51(57)61-32-40)75-38(5)43-29-35(2)19-20-42(43)54(71)66(12)34-45(49)64-68/h14-20,29-30,32,36,38,41,44,46,50,58,60,62H,4,13,21-28,31,33-34H2,1-3,5-9,11-12H3,(H2,57,61)(H,63,70)/t36-,38+,41-,44+,46-,50+/m0/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),2,5,10(15),11,13,18,20-octaen-4-yl]ethyl-methylamino]-3-oxopropoxy]ethoxy]ethylamino]-1-[(2S)-3,3-dimethyl-2-[[(3S)-3-(methylamino)but-1-en-2-yl]amino]butanoyl]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide?

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),2,5,10(15),11,13,18,20-octaen-4-yl]ethyl-methylamino]-3-oxopropoxy]ethoxy]ethylamino]-1-[(2S)-3,3-dimethyl-2-[[(3S)-3-(methylamino)but-1-en-2-yl]amino]butanoyl]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 167688740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).