(2R)-3-[(8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]-2-[[2-amino-3-(4-chlorophenyl)propanoyl]amino]-N-[(6-amino-3-pyridinyl)methyl]propanamide

C28H38ClN5O2 — CID 67030069

IUPAC(2R)-3-[(8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]-2-[[2-amino-3-(4-chlorophenyl)propanoyl]amino]-N-[(6-amino-3-pyridinyl)methyl]propanamide
SMILESNc1ccc(CNC(=O)[C@@H](CC2CCCC3CCCC[C@@H]32)NC(=O)C(N)Cc2ccc(Cl)cc2)cn1
InChIInChI=1S/C28H38ClN5O2/c29-22-11-8-18(9-12-22)14-24(30)27(35)34-25(28(36)33-17-19-10-13-26(31)32-16-19)15-21-6-3-5-20-4-1-2-7-23(20)21/h8-13,16,20-21,23-25H,1-7,14-15,17,30H2,(H2,31,32)(H,33,36)(H,34,35)/t20?,21?,23-,24?,25+/m0/s1
InChIKeyFHQFSCZWIZJLKX-CRGLHFRGSA-N
MW512.10 g/mol
LogP3.98
Rot. Bonds9

About (2R)-3-[(8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]-2-[[2-amino-3-(4-chlorophenyl)propanoyl]amino]-N-[(6-amino-3-pyridinyl)methyl]propanamide

(2R)-3-[(8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]-2-[[2-amino-3-(4-chlorophenyl)propanoyl]amino]-N-[(6-amino-3-pyridinyl)methyl]propanamide (PubChem CID 67030069) has the molecular formula C28H38ClN5O2 and a molecular weight of 512.10 g/mol. Its IUPAC name is (2R)-3-[(8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]-2-[[2-amino-3-(4-chlorophenyl)propanoyl]amino]-N-[(6-amino-3-pyridinyl)methyl]propanamide.

Molecular Properties

Compound Name(2R)-3-[(8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]-2-[[2-amino-3-(4-chlorophenyl)propanoyl]amino]-N-[(6-amino-3-pyridinyl)methyl]propanamide
PubChem CID67030069
Molecular FormulaC28H38ClN5O2
Molecular Weight512.10 g/mol
Exact Mass511.27
IUPAC Name(2R)-3-[(8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]-2-[[2-amino-3-(4-chlorophenyl)propanoyl]amino]-N-[(6-amino-3-pyridinyl)methyl]propanamide
SMILESNc1ccc(CNC(=O)[C@@H](CC2CCCC3CCCC[C@@H]32)NC(=O)C(N)Cc2ccc(Cl)cc2)cn1
InChIInChI=1S/C28H38ClN5O2/c29-22-11-8-18(9-12-22)14-24(30)27(35)34-25(28(36)33-17-19-10-13-26(31)32-16-19)15-21-6-3-5-20-4-1-2-7-23(20)21/h8-13,16,20-21,23-25H,1-7,14-15,17,30H2,(H2,31,32)(H,33,36)(H,34,35)/t20?,21?,23-,24?,25+/m0/s1
InChIKeyFHQFSCZWIZJLKX-CRGLHFRGSA-N
XLogP3.98
TPSA123.13 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.10
LogP ≤ 53.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2R)-3-[(8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]-2-[[2-amino-3-(4-chlorophenyl)propanoyl]amino]-N-[(6-amino-3-pyridinyl)methyl]propanamide with MolForge

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Related Compounds

N-[(2S)-3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-1-[(6-amino-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-2-amino-3-methylbutanamide
CID 68529058
N-[(2S)-3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-1-[(6-amino-3-pyridinyl)methylamino]-1-oxopropan-2-yl]cyclopentanecarboxamide
CID 162203710
(2R)-N-[(2S)-3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-1-[(6-amino-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-2-amino-3-methylpentanamide
CID 59252953
N-[3-[(8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]-1-[(6-amino-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-2-methoxypyridine-3-carboxamide
CID 52917763
(2R)-N-[(2S)-3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-2-amino-3-methylbutanamide
CID 68529194
(2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-cyclohexyl-1-oxopropan-2-yl]-3-methyl-2-(methylamino)pentanamide
CID 90859356
(2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(3,4-dichlorophenyl)-2-[[2-(methylamino)acetyl]amino]propanamide
CID 67029667
(2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(3,4-difluorophenyl)-2-[2-(methylamino)propanoylamino]propanamide
CID 68529085
N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-2-hydroxy-3-methylbutanamide
CID 67207201
N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-3-methyl-2-(methylamino)butanamide
CID 68531576
(2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(3,4-difluorophenyl)-2-[[(2S)-2-[di(propan-2-yl)amino]propanoyl]amino]propanamide
CID 68529385
(2R)-N-[(2R)-1-[(6-amino-3-pyridinyl)methylamino]-3,3-dicyclohexyl-1-oxopropan-2-yl]-2-hydroxy-4-methylpentanamide
CID 52917481

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[(8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]-2-[[2-amino-3-(4-chlorophenyl)propanoyl]amino]-N-[(6-amino-3-pyridinyl)methyl]propanamide?
The IUPAC name of (2R)-3-[(8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]-2-[[2-amino-3-(4-chlorophenyl)propanoyl]amino]-N-[(6-amino-3-pyridinyl)methyl]propanamide (CID 67030069) is (2R)-3-[(8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]-2-[[2-amino-3-(4-chlorophenyl)propanoyl]amino]-N-[(6-amino-3-pyridinyl)methyl]propanamide.
What is the SMILES notation for (2R)-3-[(8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]-2-[[2-amino-3-(4-chlorophenyl)propanoyl]amino]-N-[(6-amino-3-pyridinyl)methyl]propanamide?
The canonical SMILES for (2R)-3-[(8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]-2-[[2-amino-3-(4-chlorophenyl)propanoyl]amino]-N-[(6-amino-3-pyridinyl)methyl]propanamide is Nc1ccc(CNC(=O)[C@@H](CC2CCCC3CCCC[C@@H]32)NC(=O)C(N)Cc2ccc(Cl)cc2)cn1.
What is the InChIKey of (2R)-3-[(8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]-2-[[2-amino-3-(4-chlorophenyl)propanoyl]amino]-N-[(6-amino-3-pyridinyl)methyl]propanamide?
The InChIKey is FHQFSCZWIZJLKX-CRGLHFRGSA-N. The full InChI is InChI=1S/C28H38ClN5O2/c29-22-11-8-18(9-12-22)14-24(30)27(35)34-25(28(36)33-17-19-10-13-26(31)32-16-19)15-21-6-3-5-20-4-1-2-7-23(20)21/h8-13,16,20-21,23-25H,1-7,14-15,17,30H2,(H2,31,32)(H,33,36)(H,34,35)/t20?,21?,23-,24?,25+/m0/s1.
What are the key properties of (2R)-3-[(8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]-2-[[2-amino-3-(4-chlorophenyl)propanoyl]amino]-N-[(6-amino-3-pyridinyl)methyl]propanamide?
(2R)-3-[(8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]-2-[[2-amino-3-(4-chlorophenyl)propanoyl]amino]-N-[(6-amino-3-pyridinyl)methyl]propanamide has a molecular weight of 512.10 g/mol, XLogP of 3.98, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[(8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]-2-[[2-amino-3-(4-chlorophenyl)propanoyl]amino]-N-[(6-amino-3-pyridinyl)methyl]propanamide is sourced from PubChem (CID 67030069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).