(3S)-3-[[4-[3-(6-aminohexanoylamino)propoxy]benzoyl]amino]-4-[4-[3-[(4-methoxy-2-pyridinyl)amino]propoxy]phenyl]butanoic acid

C35H47N5O7 — CID 154957802

IUPAC(3S)-3-[[4-[3-(6-aminohexanoylamino)propoxy]benzoyl]amino]-4-[4-[3-[(4-methoxy-2-pyridinyl)amino]propoxy]phenyl]butanoic acid
SMILESCOc1ccnc(NCCCOc2ccc(C[C@@H](CC(=O)O)NC(=O)c3ccc(OCCCNC(=O)CCCCCN)cc3)cc2)c1
InChIInChI=1S/C35H47N5O7/c1-45-31-16-20-38-32(25-31)37-18-5-21-46-29-12-8-26(9-13-29)23-28(24-34(42)43)40-35(44)27-10-14-30(15-11-27)47-22-6-19-39-33(41)7-3-2-4-17-36/h8-16,20,25,28H,2-7,17-19,21-24,36H2,1H3,(H,37,38)(H,39,41)(H,40,44)(H,42,43)/t28-/m0/s1
InChIKeyIAUHPJYVZIBVGD-NDEPHWFRSA-N
MW649.79 g/mol
LogP4.19
Rot. Bonds23

About (3S)-3-[[4-[3-(6-aminohexanoylamino)propoxy]benzoyl]amino]-4-[4-[3-[(4-methoxy-2-pyridinyl)amino]propoxy]phenyl]butanoic acid

(3S)-3-[[4-[3-(6-aminohexanoylamino)propoxy]benzoyl]amino]-4-[4-[3-[(4-methoxy-2-pyridinyl)amino]propoxy]phenyl]butanoic acid (PubChem CID 154957802) has the molecular formula C35H47N5O7 and a molecular weight of 649.79 g/mol. Its IUPAC name is (3S)-3-[[4-[3-(6-aminohexanoylamino)propoxy]benzoyl]amino]-4-[4-[3-[(4-methoxy-2-pyridinyl)amino]propoxy]phenyl]butanoic acid.

Molecular Properties

Compound Name(3S)-3-[[4-[3-(6-aminohexanoylamino)propoxy]benzoyl]amino]-4-[4-[3-[(4-methoxy-2-pyridinyl)amino]propoxy]phenyl]butanoic acid
PubChem CID154957802
Molecular FormulaC35H47N5O7
Molecular Weight649.79 g/mol
Exact Mass649.35
IUPAC Name(3S)-3-[[4-[3-(6-aminohexanoylamino)propoxy]benzoyl]amino]-4-[4-[3-[(4-methoxy-2-pyridinyl)amino]propoxy]phenyl]butanoic acid
SMILESCOc1ccnc(NCCCOc2ccc(C[C@@H](CC(=O)O)NC(=O)c3ccc(OCCCNC(=O)CCCCCN)cc3)cc2)c1
InChIInChI=1S/C35H47N5O7/c1-45-31-16-20-38-32(25-31)37-18-5-21-46-29-12-8-26(9-13-29)23-28(24-34(42)43)40-35(44)27-10-14-30(15-11-27)47-22-6-19-39-33(41)7-3-2-4-17-36/h8-16,20,25,28H,2-7,17-19,21-24,36H2,1H3,(H,37,38)(H,39,41)(H,40,44)(H,42,43)/t28-/m0/s1
InChIKeyIAUHPJYVZIBVGD-NDEPHWFRSA-N
XLogP4.19
TPSA174.13 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500649.79
LogP ≤ 54.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (3S)-3-[[4-[3-(6-aminohexanoylamino)propoxy]benzoyl]amino]-4-[4-[3-[(4-methoxy-2-pyridinyl)amino]propoxy]phenyl]butanoic acid with MolForge

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Related Compounds

2-[[4-[3-[(4-methoxy-2-pyridinyl)amino]propoxy]phenyl]methyl]but-3-ynoic acid
CID 166471624
6-amino-N-(3-phenoxypropyl)hexanamide
CID 62074464
4-(4-acetylphenoxy)-N-(3-aminopropyl)butanamide
CID 119405386
(3S)-3-amino-4-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]butanoic acid
CID 122522413
N-(3-aminopropyl)-6-(4-methoxyphenyl)hexanamide;hydrochloride
CID 119406247
(2S)-2-benzamido-3-[4-[3-[(4-methyl-2-pyridinyl)amino]propylperoxy]phenyl]propanoic acid
CID 102086422
7-amino-N-[2-(4-bromophenoxy)ethyl]heptanamide
CID 119757498
7-amino-N-(3-methoxypropyl)heptanamide
CID 43153320
(3S)-3-[[2-[5-[(4-methoxy-2-pyridinyl)amino]pentanoylamino]acetyl]amino]-3-[4-(4-methylnaphthalen-1-yl)phenyl]propanoic acid
CID 177248459
N-(3-aminopropyl)-3-(4-ethylphenoxy)propanamide
CID 110834162
N-[3-(4-methoxyphenoxy)propyl]-4-(methylamino)butanamide;hydrochloride
CID 119747931
N-(3-aminopropyl)-4-(2-methoxyethoxy)benzamide;hydrochloride
CID 119406862

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[4-[3-(6-aminohexanoylamino)propoxy]benzoyl]amino]-4-[4-[3-[(4-methoxy-2-pyridinyl)amino]propoxy]phenyl]butanoic acid?
The IUPAC name of (3S)-3-[[4-[3-(6-aminohexanoylamino)propoxy]benzoyl]amino]-4-[4-[3-[(4-methoxy-2-pyridinyl)amino]propoxy]phenyl]butanoic acid (CID 154957802) is (3S)-3-[[4-[3-(6-aminohexanoylamino)propoxy]benzoyl]amino]-4-[4-[3-[(4-methoxy-2-pyridinyl)amino]propoxy]phenyl]butanoic acid.
What is the SMILES notation for (3S)-3-[[4-[3-(6-aminohexanoylamino)propoxy]benzoyl]amino]-4-[4-[3-[(4-methoxy-2-pyridinyl)amino]propoxy]phenyl]butanoic acid?
The canonical SMILES for (3S)-3-[[4-[3-(6-aminohexanoylamino)propoxy]benzoyl]amino]-4-[4-[3-[(4-methoxy-2-pyridinyl)amino]propoxy]phenyl]butanoic acid is COc1ccnc(NCCCOc2ccc(C[C@@H](CC(=O)O)NC(=O)c3ccc(OCCCNC(=O)CCCCCN)cc3)cc2)c1.
What is the InChIKey of (3S)-3-[[4-[3-(6-aminohexanoylamino)propoxy]benzoyl]amino]-4-[4-[3-[(4-methoxy-2-pyridinyl)amino]propoxy]phenyl]butanoic acid?
The InChIKey is IAUHPJYVZIBVGD-NDEPHWFRSA-N. The full InChI is InChI=1S/C35H47N5O7/c1-45-31-16-20-38-32(25-31)37-18-5-21-46-29-12-8-26(9-13-29)23-28(24-34(42)43)40-35(44)27-10-14-30(15-11-27)47-22-6-19-39-33(41)7-3-2-4-17-36/h8-16,20,25,28H,2-7,17-19,21-24,36H2,1H3,(H,37,38)(H,39,41)(H,40,44)(H,42,43)/t28-/m0/s1.
What are the key properties of (3S)-3-[[4-[3-(6-aminohexanoylamino)propoxy]benzoyl]amino]-4-[4-[3-[(4-methoxy-2-pyridinyl)amino]propoxy]phenyl]butanoic acid?
(3S)-3-[[4-[3-(6-aminohexanoylamino)propoxy]benzoyl]amino]-4-[4-[3-[(4-methoxy-2-pyridinyl)amino]propoxy]phenyl]butanoic acid has a molecular weight of 649.79 g/mol, XLogP of 4.19, 23 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[4-[3-(6-aminohexanoylamino)propoxy]benzoyl]amino]-4-[4-[3-[(4-methoxy-2-pyridinyl)amino]propoxy]phenyl]butanoic acid is sourced from PubChem (CID 154957802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).