(3S)-7-[2-[2-[3-[4-[4-[[6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]pyridine-3-carbonyl]amino]benzoyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C52H64ClF2N9O10 — CID 146476832

IUPAC(3S)-7-[2-[2-[3-[4-[4-[[6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]pyridine-3-carbonyl]amino]benzoyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2cc(OCCOCCOCCC(=O)N3CCN(C(=O)c4ccc(NC(=O)c5cnc(N)c(O[C@H](C)c6c(F)ccc(Cl)c6F)c5)cc4)CC3)ccc2C[C@H]1C(N)=O)C(C)(C)C
InChIInChI=1S/C52H64ClF2N9O10/c1-30(58-6)48(67)61-45(52(3,4)5)51(70)64-29-35-25-37(12-9-33(35)26-40(64)47(57)66)73-24-23-72-22-21-71-20-15-42(65)62-16-18-63(19-17-62)50(69)32-7-10-36(11-8-32)60-49(68)34-27-41(46(56)59-28-34)74-31(2)43-39(54)14-13-38(53)44(43)55/h7-14,25,27-28,30-31,40,45,58H,15-24,26,29H2,1-6H3,(H2,56,59)(H2,57,66)(H,60,68)(H,61,67)/t30-,31+,40-,45+/m0/s1
InChIKeyNWGLUZYHZAFHRN-FRDHEZMFSA-N
MW1048.59 g/mol
LogP4.65
Rot. Bonds21

About (3S)-7-[2-[2-[3-[4-[4-[[6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]pyridine-3-carbonyl]amino]benzoyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-7-[2-[2-[3-[4-[4-[[6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]pyridine-3-carbonyl]amino]benzoyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 146476832) has the molecular formula C52H64ClF2N9O10 and a molecular weight of 1048.59 g/mol. Its IUPAC name is (3S)-7-[2-[2-[3-[4-[4-[[6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]pyridine-3-carbonyl]amino]benzoyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-7-[2-[2-[3-[4-[4-[[6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]pyridine-3-carbonyl]amino]benzoyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID146476832
Molecular FormulaC52H64ClF2N9O10
Molecular Weight1048.59 g/mol
Exact Mass1047.44
IUPAC Name(3S)-7-[2-[2-[3-[4-[4-[[6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]pyridine-3-carbonyl]amino]benzoyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2cc(OCCOCCOCCC(=O)N3CCN(C(=O)c4ccc(NC(=O)c5cnc(N)c(O[C@H](C)c6c(F)ccc(Cl)c6F)c5)cc4)CC3)ccc2C[C@H]1C(N)=O)C(C)(C)C
InChIInChI=1S/C52H64ClF2N9O10/c1-30(58-6)48(67)61-45(52(3,4)5)51(70)64-29-35-25-37(12-9-33(35)26-40(64)47(57)66)73-24-23-72-22-21-71-20-15-42(65)62-16-18-63(19-17-62)50(69)32-7-10-36(11-8-32)60-49(68)34-27-41(46(56)59-28-34)74-31(2)43-39(54)14-13-38(53)44(43)55/h7-14,25,27-28,30-31,40,45,58H,15-24,26,29H2,1-6H3,(H2,56,59)(H2,57,66)(H,60,68)(H,61,67)/t30-,31+,40-,45+/m0/s1
InChIKeyNWGLUZYHZAFHRN-FRDHEZMFSA-N
XLogP4.65
TPSA250.08 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds21
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001048.59
LogP ≤ 54.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze (3S)-7-[2-[2-[3-[4-[4-[[6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]pyridine-3-carbonyl]amino]benzoyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-7-[2-[2-[3-[4-[4-[[6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]pyridine-3-carbonyl]amino]benzoyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-7-[2-[2-[3-[4-[4-[[6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]pyridine-3-carbonyl]amino]benzoyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 146476832) is (3S)-7-[2-[2-[3-[4-[4-[[6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]pyridine-3-carbonyl]amino]benzoyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-7-[2-[2-[3-[4-[4-[[6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]pyridine-3-carbonyl]amino]benzoyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-7-[2-[2-[3-[4-[4-[[6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]pyridine-3-carbonyl]amino]benzoyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2cc(OCCOCCOCCC(=O)N3CCN(C(=O)c4ccc(NC(=O)c5cnc(N)c(O[C@H](C)c6c(F)ccc(Cl)c6F)c5)cc4)CC3)ccc2C[C@H]1C(N)=O)C(C)(C)C.
What is the InChIKey of (3S)-7-[2-[2-[3-[4-[4-[[6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]pyridine-3-carbonyl]amino]benzoyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is NWGLUZYHZAFHRN-FRDHEZMFSA-N. The full InChI is InChI=1S/C52H64ClF2N9O10/c1-30(58-6)48(67)61-45(52(3,4)5)51(70)64-29-35-25-37(12-9-33(35)26-40(64)47(57)66)73-24-23-72-22-21-71-20-15-42(65)62-16-18-63(19-17-62)50(69)32-7-10-36(11-8-32)60-49(68)34-27-41(46(56)59-28-34)74-31(2)43-39(54)14-13-38(53)44(43)55/h7-14,25,27-28,30-31,40,45,58H,15-24,26,29H2,1-6H3,(H2,56,59)(H2,57,66)(H,60,68)(H,61,67)/t30-,31+,40-,45+/m0/s1.
What are the key properties of (3S)-7-[2-[2-[3-[4-[4-[[6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]pyridine-3-carbonyl]amino]benzoyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-7-[2-[2-[3-[4-[4-[[6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]pyridine-3-carbonyl]amino]benzoyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 1048.59 g/mol, XLogP of 4.65, 21 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7-[2-[2-[3-[4-[4-[[6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]pyridine-3-carbonyl]amino]benzoyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 146476832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).