(2S)-2-[[(3S,5R)-1-(carboxymethyl)-5-[8-(3-methyl-2-pyridin-3-ylindol-1-yl)octanoyloxy]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanoic acid

C44H48N4O7 — CID 10327694

IUPAC(2S)-2-[[(3S,5R)-1-(carboxymethyl)-5-[8-(3-methyl-2-pyridin-3-ylindol-1-yl)octanoyloxy]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanoic acid
SMILESCc1c(-c2cccnc2)n(CCCCCCCC(=O)O[C@@H]2C[C@H](N[C@@H](CCc3ccccc3)C(=O)O)C(=O)N(CC(=O)O)c3ccccc32)c2ccccc12
InChIInChI=1S/C44H48N4O7/c1-30-33-18-9-11-20-37(33)47(42(30)32-17-14-25-45-28-32)26-13-4-2-3-8-22-41(51)55-39-27-36(46-35(44(53)54)24-23-31-15-6-5-7-16-31)43(52)48(29-40(49)50)38-21-12-10-19-34(38)39/h5-7,9-12,14-21,25,28,35-36,39,46H,2-4,8,13,22-24,26-27,29H2,1H3,(H,49,50)(H,53,54)/t35-,36-,39+/m0/s1
InChIKeyXGJIVXHBKQDYME-VHYZKNOSSA-N
MW744.89 g/mol
LogP7.50
Rot. Bonds18

About (2S)-2-[[(3S,5R)-1-(carboxymethyl)-5-[8-(3-methyl-2-pyridin-3-ylindol-1-yl)octanoyloxy]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanoic acid

(2S)-2-[[(3S,5R)-1-(carboxymethyl)-5-[8-(3-methyl-2-pyridin-3-ylindol-1-yl)octanoyloxy]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanoic acid (PubChem CID 10327694) has the molecular formula C44H48N4O7 and a molecular weight of 744.89 g/mol. Its IUPAC name is (2S)-2-[[(3S,5R)-1-(carboxymethyl)-5-[8-(3-methyl-2-pyridin-3-ylindol-1-yl)octanoyloxy]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(3S,5R)-1-(carboxymethyl)-5-[8-(3-methyl-2-pyridin-3-ylindol-1-yl)octanoyloxy]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanoic acid
PubChem CID10327694
Molecular FormulaC44H48N4O7
Molecular Weight744.89 g/mol
Exact Mass744.35
IUPAC Name(2S)-2-[[(3S,5R)-1-(carboxymethyl)-5-[8-(3-methyl-2-pyridin-3-ylindol-1-yl)octanoyloxy]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanoic acid
SMILESCc1c(-c2cccnc2)n(CCCCCCCC(=O)O[C@@H]2C[C@H](N[C@@H](CCc3ccccc3)C(=O)O)C(=O)N(CC(=O)O)c3ccccc32)c2ccccc12
InChIInChI=1S/C44H48N4O7/c1-30-33-18-9-11-20-37(33)47(42(30)32-17-14-25-45-28-32)26-13-4-2-3-8-22-41(51)55-39-27-36(46-35(44(53)54)24-23-31-15-6-5-7-16-31)43(52)48(29-40(49)50)38-21-12-10-19-34(38)39/h5-7,9-12,14-21,25,28,35-36,39,46H,2-4,8,13,22-24,26-27,29H2,1H3,(H,49,50)(H,53,54)/t35-,36-,39+/m0/s1
InChIKeyXGJIVXHBKQDYME-VHYZKNOSSA-N
XLogP7.50
TPSA151.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.89
LogP ≤ 57.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(3S,5R)-1-(carboxymethyl)-5-[8-(3-methyl-2-pyridin-3-ylindol-1-yl)octanoyloxy]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3S,5R)-1-(carboxymethyl)-5-[8-(3-methyl-2-pyridin-3-ylindol-1-yl)octanoyloxy]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanoic acid?
The IUPAC name of (2S)-2-[[(3S,5R)-1-(carboxymethyl)-5-[8-(3-methyl-2-pyridin-3-ylindol-1-yl)octanoyloxy]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanoic acid (CID 10327694) is (2S)-2-[[(3S,5R)-1-(carboxymethyl)-5-[8-(3-methyl-2-pyridin-3-ylindol-1-yl)octanoyloxy]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(3S,5R)-1-(carboxymethyl)-5-[8-(3-methyl-2-pyridin-3-ylindol-1-yl)octanoyloxy]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanoic acid?
The canonical SMILES for (2S)-2-[[(3S,5R)-1-(carboxymethyl)-5-[8-(3-methyl-2-pyridin-3-ylindol-1-yl)octanoyloxy]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanoic acid is Cc1c(-c2cccnc2)n(CCCCCCCC(=O)O[C@@H]2C[C@H](N[C@@H](CCc3ccccc3)C(=O)O)C(=O)N(CC(=O)O)c3ccccc32)c2ccccc12.
What is the InChIKey of (2S)-2-[[(3S,5R)-1-(carboxymethyl)-5-[8-(3-methyl-2-pyridin-3-ylindol-1-yl)octanoyloxy]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanoic acid?
The InChIKey is XGJIVXHBKQDYME-VHYZKNOSSA-N. The full InChI is InChI=1S/C44H48N4O7/c1-30-33-18-9-11-20-37(33)47(42(30)32-17-14-25-45-28-32)26-13-4-2-3-8-22-41(51)55-39-27-36(46-35(44(53)54)24-23-31-15-6-5-7-16-31)43(52)48(29-40(49)50)38-21-12-10-19-34(38)39/h5-7,9-12,14-21,25,28,35-36,39,46H,2-4,8,13,22-24,26-27,29H2,1H3,(H,49,50)(H,53,54)/t35-,36-,39+/m0/s1.
What are the key properties of (2S)-2-[[(3S,5R)-1-(carboxymethyl)-5-[8-(3-methyl-2-pyridin-3-ylindol-1-yl)octanoyloxy]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanoic acid?
(2S)-2-[[(3S,5R)-1-(carboxymethyl)-5-[8-(3-methyl-2-pyridin-3-ylindol-1-yl)octanoyloxy]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanoic acid has a molecular weight of 744.89 g/mol, XLogP of 7.50, 18 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3S,5R)-1-(carboxymethyl)-5-[8-(3-methyl-2-pyridin-3-ylindol-1-yl)octanoyloxy]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanoic acid is sourced from PubChem (CID 10327694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).