(2S,4S)-4-[[9-[2-[(16R)-19-amino-3-cyano-13-fluoro-8,16-dimethyl-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]-9-oxononyl]amino]-1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide — IUPAC name, SMILES, InChIKey & properties

Name: (2S,4S)-4-[[9-[2-[(16R)-19-amino-3-cyano-13-fluoro-8,16-dimethyl-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]-9-oxononyl]amino]-1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]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-[[9-[2-[(16R)-19-amino-3-cyano-13-fluoro-8,16-dimethyl-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]-9-oxononyl]amino]-1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide

(2S,4S)-4-[[9-[2-[(16R)-19-amino-3-cyano-13-fluoro-8,16-dimethyl-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]-9-oxononyl]amino]-1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide (PubChem CID 146477027) has the molecular formula C55H75FN12O6 and a molecular weight of 1019.28 g/mol. Its IUPAC name is (2S,4S)-4-[[9-[2-[(16R)-19-amino-3-cyano-13-fluoro-8,16-dimethyl-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]-9-oxononyl]amino]-1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name	(2S,4S)-4-[[9-[2-[(16R)-19-amino-3-cyano-13-fluoro-8,16-dimethyl-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]-9-oxononyl]amino]-1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide
PubChem CID	146477027
Molecular Formula	C55H75FN12O6
Molecular Weight	1019.28 g/mol
Exact Mass	1018.59
IUPAC Name	(2S,4S)-4-[[9-[2-[(16R)-19-amino-3-cyano-13-fluoro-8,16-dimethyl-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]-9-oxononyl]amino]-1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide
SMILES	CC[C@@H](NC(=O)[C@@H]1C[C@H](NCCCCCCCCC(=O)NCCn2nc(C#N)c3c2CN(C)C(=O)c2ccc(F)cc2[C@@H](C)Oc2cc-3cnc2N)CN1C(=O)C(NC(=O)[C@H](C)NC)C(C)(C)C)c1ccccc1
InChI	InChI=1S/C55H75FN12O6/c1-9-42(36-19-15-14-16-20-36)63-52(71)44-29-39(32-67(44)54(73)49(55(4,5)6)64-51(70)34(2)59-7)60-24-18-13-11-10-12-17-21-47(69)61-25-26-68-45-33-66(8)53(72)40-23-22-38(56)28-41(40)35(3)74-46-27-37(31-62-50(46)58)48(45)43(30-57)65-68/h14-16,19-20,22-23,27-28,31,34-35,39,42,44,49,59-60H,9-13,17-18,21,24-26,29,32-33H2,1-8H3,(H2,58,62)(H,61,69)(H,63,71)(H,64,70)/t34-,35+,39-,42+,44-,49?/m0/s1
InChIKey	YIBZKVVIUNPOIX-NEHREZMNSA-N
XLogP	6.08
TPSA	241.73 Å²
H-Bond Donors	6
H-Bond Acceptors	13
Rotatable Bonds	21
Heavy Atoms	74
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1019.28
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Analyze (2S,4S)-4-[[9-[2-[(16R)-19-amino-3-cyano-13-fluoro-8,16-dimethyl-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]-9-oxononyl]amino]-1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-[[9-[2-[(16R)-19-amino-3-cyano-13-fluoro-8,16-dimethyl-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]-9-oxononyl]amino]-1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4S)-4-[[9-[2-[(16R)-19-amino-3-cyano-13-fluoro-8,16-dimethyl-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]-9-oxononyl]amino]-1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide (CID 146477027) is (2S,4S)-4-[[9-[2-[(16R)-19-amino-3-cyano-13-fluoro-8,16-dimethyl-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]-9-oxononyl]amino]-1-[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-[[9-[2-[(16R)-19-amino-3-cyano-13-fluoro-8,16-dimethyl-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]-9-oxononyl]amino]-1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4S)-4-[[9-[2-[(16R)-19-amino-3-cyano-13-fluoro-8,16-dimethyl-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]-9-oxononyl]amino]-1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide is CC[C@@H](NC(=O)[C@@H]1C[C@H](NCCCCCCCCC(=O)NCCn2nc(C#N)c3c2CN(C)C(=O)c2ccc(F)cc2[C@@H](C)Oc2cc-3cnc2N)CN1C(=O)C(NC(=O)[C@H](C)NC)C(C)(C)C)c1ccccc1.

What is the InChIKey of (2S,4S)-4-[[9-[2-[(16R)-19-amino-3-cyano-13-fluoro-8,16-dimethyl-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]-9-oxononyl]amino]-1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide?

The InChIKey is YIBZKVVIUNPOIX-NEHREZMNSA-N. The full InChI is InChI=1S/C55H75FN12O6/c1-9-42(36-19-15-14-16-20-36)63-52(71)44-29-39(32-67(44)54(73)49(55(4,5)6)64-51(70)34(2)59-7)60-24-18-13-11-10-12-17-21-47(69)61-25-26-68-45-33-66(8)53(72)40-23-22-38(56)28-41(40)35(3)74-46-27-37(31-62-50(46)58)48(45)43(30-57)65-68/h14-16,19-20,22-23,27-28,31,34-35,39,42,44,49,59-60H,9-13,17-18,21,24-26,29,32-33H2,1-8H3,(H2,58,62)(H,61,69)(H,63,71)(H,64,70)/t34-,35+,39-,42+,44-,49?/m0/s1.

What are the key properties of (2S,4S)-4-[[9-[2-[(16R)-19-amino-3-cyano-13-fluoro-8,16-dimethyl-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]-9-oxononyl]amino]-1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide?

Where does this data come from?

All data for (2S,4S)-4-[[9-[2-[(16R)-19-amino-3-cyano-13-fluoro-8,16-dimethyl-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]-9-oxononyl]amino]-1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 146477027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).