(3S)-7-[2-[2-[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]ethoxy]ethoxy]-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C56H72ClF2N9O12 — CID 146476831

IUPAC(3S)-7-[2-[2-[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]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(OCCOCCOCCOCCOCCC(=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/C56H72ClF2N9O12/c1-34(62-6)52(71)65-49(56(3,4)5)55(74)68-33-39-29-41(12-9-37(39)30-44(68)51(61)70)79-28-27-78-26-25-77-24-23-76-22-21-75-20-15-46(69)66-16-18-67(19-17-66)54(73)36-7-10-40(11-8-36)64-53(72)38-31-45(50(60)63-32-38)80-35(2)47-43(58)14-13-42(57)48(47)59/h7-14,29,31-32,34-35,44,49,62H,15-28,30,33H2,1-6H3,(H2,60,63)(H2,61,70)(H,64,72)(H,65,71)/t34-,35+,44-,49+/m0/s1
InChIKeyFWGZSIXHHQFQLM-DVIUURKISA-N
MW1136.69 g/mol
LogP4.68
Rot. Bonds27

About (3S)-7-[2-[2-[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]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-[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]ethoxy]ethoxy]-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 146476831) has the molecular formula C56H72ClF2N9O12 and a molecular weight of 1136.69 g/mol. Its IUPAC name is (3S)-7-[2-[2-[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]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-[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]ethoxy]ethoxy]-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID146476831
Molecular FormulaC56H72ClF2N9O12
Molecular Weight1136.69 g/mol
Exact Mass1135.50
IUPAC Name(3S)-7-[2-[2-[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]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(OCCOCCOCCOCCOCCC(=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/C56H72ClF2N9O12/c1-34(62-6)52(71)65-49(56(3,4)5)55(74)68-33-39-29-41(12-9-37(39)30-44(68)51(61)70)79-28-27-78-26-25-77-24-23-76-22-21-75-20-15-46(69)66-16-18-67(19-17-66)54(73)36-7-10-40(11-8-36)64-53(72)38-31-45(50(60)63-32-38)80-35(2)47-43(58)14-13-42(57)48(47)59/h7-14,29,31-32,34-35,44,49,62H,15-28,30,33H2,1-6H3,(H2,60,63)(H2,61,70)(H,64,72)(H,65,71)/t34-,35+,44-,49+/m0/s1
InChIKeyFWGZSIXHHQFQLM-DVIUURKISA-N
XLogP4.68
TPSA268.54 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds27
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001136.69
LogP ≤ 54.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

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-[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]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-[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]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-[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]ethoxy]ethoxy]-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 146476831) is (3S)-7-[2-[2-[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]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-[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]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-[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]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(OCCOCCOCCOCCOCCC(=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-[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]ethoxy]ethoxy]-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is FWGZSIXHHQFQLM-DVIUURKISA-N. The full InChI is InChI=1S/C56H72ClF2N9O12/c1-34(62-6)52(71)65-49(56(3,4)5)55(74)68-33-39-29-41(12-9-37(39)30-44(68)51(61)70)79-28-27-78-26-25-77-24-23-76-22-21-75-20-15-46(69)66-16-18-67(19-17-66)54(73)36-7-10-40(11-8-36)64-53(72)38-31-45(50(60)63-32-38)80-35(2)47-43(58)14-13-42(57)48(47)59/h7-14,29,31-32,34-35,44,49,62H,15-28,30,33H2,1-6H3,(H2,60,63)(H2,61,70)(H,64,72)(H,65,71)/t34-,35+,44-,49+/m0/s1.
What are the key properties of (3S)-7-[2-[2-[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]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-[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]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 1136.69 g/mol, XLogP of 4.68, 27 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7-[2-[2-[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]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 146476831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).