N-[2-[(16R)-19-amino-3-cyano-13-fluoro-8,16-dimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,7.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaen-4-yl]ethyl]-N'-[(3S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylpropyl]carbamoyl]pyrrolidin-3-yl]decanediamide — IUPAC name, SMILES, InChIKey & properties

Name: N-[2-[(16R)-19-amino-3-cyano-13-fluoro-8,16-dimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,7.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaen-4-yl]ethyl]-N'-[(3S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylpropyl]carbamoyl]pyrrolidin-3-yl]decanediamide — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About N-[2-[(16R)-19-amino-3-cyano-13-fluoro-8,16-dimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,7.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaen-4-yl]ethyl]-N'-[(3S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylpropyl]carbamoyl]pyrrolidin-3-yl]decanediamide

N-[2-[(16R)-19-amino-3-cyano-13-fluoro-8,16-dimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,7.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaen-4-yl]ethyl]-N'-[(3S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylpropyl]carbamoyl]pyrrolidin-3-yl]decanediamide (PubChem CID 167264383) has the molecular formula C55H74FN13O7 and a molecular weight of 1048.28 g/mol. Its IUPAC name is N-[2-[(16R)-19-amino-3-cyano-13-fluoro-8,16-dimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,7.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaen-4-yl]ethyl]-N'-[(3S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylpropyl]carbamoyl]pyrrolidin-3-yl]decanediamide.

Molecular Properties

Compound Name	N-[2-[(16R)-19-amino-3-cyano-13-fluoro-8,16-dimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,7.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaen-4-yl]ethyl]-N'-[(3S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylpropyl]carbamoyl]pyrrolidin-3-yl]decanediamide
PubChem CID	167264383
Molecular Formula	C55H74FN13O7
Molecular Weight	1048.28 g/mol
Exact Mass	1047.58
IUPAC Name	N-[2-[(16R)-19-amino-3-cyano-13-fluoro-8,16-dimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,7.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaen-4-yl]ethyl]-N'-[(3S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylpropyl]carbamoyl]pyrrolidin-3-yl]decanediamide
SMILES	CC[C@@H](NC(=O)C1C[C@H](NC(=O)CCCCCCCCC(=O)NCCN2N=CC3C(=C2C#N)c2cnc(N)c(n2)O[C@H](C)c2cc(F)ccc2C(=O)N3C)CN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)c1ccccc1
InChI	InChI=1S/C55H74FN13O7/c1-9-40(35-19-15-14-16-20-35)64-51(73)42-28-37(32-68(42)54(75)48(55(4,5)6)66-50(72)33(2)59-7)63-46(71)22-18-13-11-10-12-17-21-45(70)60-25-26-69-43(29-57)47-41-30-61-49(58)52(65-41)76-34(3)39-27-36(56)23-24-38(39)53(74)67(8)44(47)31-62-69/h14-16,19-20,23-24,27,30-31,33-34,37,40,42,44,48,59H,9-13,17-18,21-22,25-26,28,32H2,1-8H3,(H2,58,61)(H,60,70)(H,63,71)(H,64,73)(H,66,72)/t33-,34+,37-,40+,42?,44?,48+/m0/s1
InChIKey	JWRSTKWYDQMOHF-YWSKUUEOSA-N
XLogP	5.06
TPSA	269.47 Å²
H-Bond Donors	6
H-Bond Acceptors	14
Rotatable Bonds	21
Heavy Atoms	76
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1048.28
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Analyze N-[2-[(16R)-19-amino-3-cyano-13-fluoro-8,16-dimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,7.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaen-4-yl]ethyl]-N'-[(3S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylpropyl]carbamoyl]pyrrolidin-3-yl]decanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(16R)-19-amino-3-cyano-13-fluoro-8,16-dimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,7.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaen-4-yl]ethyl]-N'-[(3S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylpropyl]carbamoyl]pyrrolidin-3-yl]decanediamide?

The IUPAC name of N-[2-[(16R)-19-amino-3-cyano-13-fluoro-8,16-dimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,7.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaen-4-yl]ethyl]-N'-[(3S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylpropyl]carbamoyl]pyrrolidin-3-yl]decanediamide (CID 167264383) is N-[2-[(16R)-19-amino-3-cyano-13-fluoro-8,16-dimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,7.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaen-4-yl]ethyl]-N'-[(3S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylpropyl]carbamoyl]pyrrolidin-3-yl]decanediamide.

What is the SMILES notation for N-[2-[(16R)-19-amino-3-cyano-13-fluoro-8,16-dimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,7.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaen-4-yl]ethyl]-N'-[(3S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylpropyl]carbamoyl]pyrrolidin-3-yl]decanediamide?

The canonical SMILES for N-[2-[(16R)-19-amino-3-cyano-13-fluoro-8,16-dimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,7.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaen-4-yl]ethyl]-N'-[(3S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylpropyl]carbamoyl]pyrrolidin-3-yl]decanediamide is CC[C@@H](NC(=O)C1C[C@H](NC(=O)CCCCCCCCC(=O)NCCN2N=CC3C(=C2C#N)c2cnc(N)c(n2)O[C@H](C)c2cc(F)ccc2C(=O)N3C)CN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)c1ccccc1.

What is the InChIKey of N-[2-[(16R)-19-amino-3-cyano-13-fluoro-8,16-dimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,7.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaen-4-yl]ethyl]-N'-[(3S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylpropyl]carbamoyl]pyrrolidin-3-yl]decanediamide?

The InChIKey is JWRSTKWYDQMOHF-YWSKUUEOSA-N. The full InChI is InChI=1S/C55H74FN13O7/c1-9-40(35-19-15-14-16-20-35)64-51(73)42-28-37(32-68(42)54(75)48(55(4,5)6)66-50(72)33(2)59-7)63-46(71)22-18-13-11-10-12-17-21-45(70)60-25-26-69-43(29-57)47-41-30-61-49(58)52(65-41)76-34(3)39-27-36(56)23-24-38(39)53(74)67(8)44(47)31-62-69/h14-16,19-20,23-24,27,30-31,33-34,37,40,42,44,48,59H,9-13,17-18,21-22,25-26,28,32H2,1-8H3,(H2,58,61)(H,60,70)(H,63,71)(H,64,73)(H,66,72)/t33-,34+,37-,40+,42?,44?,48+/m0/s1.

What are the key properties of N-[2-[(16R)-19-amino-3-cyano-13-fluoro-8,16-dimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,7.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaen-4-yl]ethyl]-N'-[(3S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylpropyl]carbamoyl]pyrrolidin-3-yl]decanediamide?

Where does this data come from?

All data for N-[2-[(16R)-19-amino-3-cyano-13-fluoro-8,16-dimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,7.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaen-4-yl]ethyl]-N'-[(3S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylpropyl]carbamoyl]pyrrolidin-3-yl]decanediamide is sourced from PubChem (CID 167264383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).