(2S)-2-[[(3S)-1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-6-[6-(5-chloro-1-methyl-2-pyridin-3-ylindol-3-yl)hexanoylamino]hexanoic acid

C38H44ClN5O6 — CID 10484889

IUPAC(2S)-2-[[(3S)-1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-6-[6-(5-chloro-1-methyl-2-pyridin-3-ylindol-3-yl)hexanoylamino]hexanoic acid
SMILESCn1c(-c2cccnc2)c(CCCCCC(=O)NCCCC[C@H](N[C@H]2CCc3ccccc3N(CC(=O)O)C2=O)C(=O)O)c2cc(Cl)ccc21
InChIInChI=1S/C38H44ClN5O6/c1-43-33-19-17-27(39)22-29(33)28(36(43)26-11-9-20-40-23-26)12-3-2-4-15-34(45)41-21-8-7-13-31(38(49)50)42-30-18-16-25-10-5-6-14-32(25)44(37(30)48)24-35(46)47/h5-6,9-11,14,17,19-20,22-23,30-31,42H,2-4,7-8,12-13,15-16,18,21,24H2,1H3,(H,41,45)(H,46,47)(H,49,50)/t30-,31-/m0/s1
InChIKeyBOHGZWWCYIGSEX-CONSDPRKSA-N
MW702.25 g/mol
LogP5.76
Rot. Bonds17

About (2S)-2-[[(3S)-1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-6-[6-(5-chloro-1-methyl-2-pyridin-3-ylindol-3-yl)hexanoylamino]hexanoic acid

(2S)-2-[[(3S)-1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-6-[6-(5-chloro-1-methyl-2-pyridin-3-ylindol-3-yl)hexanoylamino]hexanoic acid (PubChem CID 10484889) has the molecular formula C38H44ClN5O6 and a molecular weight of 702.25 g/mol. Its IUPAC name is (2S)-2-[[(3S)-1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-6-[6-(5-chloro-1-methyl-2-pyridin-3-ylindol-3-yl)hexanoylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(3S)-1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-6-[6-(5-chloro-1-methyl-2-pyridin-3-ylindol-3-yl)hexanoylamino]hexanoic acid
PubChem CID10484889
Molecular FormulaC38H44ClN5O6
Molecular Weight702.25 g/mol
Exact Mass701.30
IUPAC Name(2S)-2-[[(3S)-1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-6-[6-(5-chloro-1-methyl-2-pyridin-3-ylindol-3-yl)hexanoylamino]hexanoic acid
SMILESCn1c(-c2cccnc2)c(CCCCCC(=O)NCCCC[C@H](N[C@H]2CCc3ccccc3N(CC(=O)O)C2=O)C(=O)O)c2cc(Cl)ccc21
InChIInChI=1S/C38H44ClN5O6/c1-43-33-19-17-27(39)22-29(33)28(36(43)26-11-9-20-40-23-26)12-3-2-4-15-34(45)41-21-8-7-13-31(38(49)50)42-30-18-16-25-10-5-6-14-32(25)44(37(30)48)24-35(46)47/h5-6,9-11,14,17,19-20,22-23,30-31,42H,2-4,7-8,12-13,15-16,18,21,24H2,1H3,(H,41,45)(H,46,47)(H,49,50)/t30-,31-/m0/s1
InChIKeyBOHGZWWCYIGSEX-CONSDPRKSA-N
XLogP5.76
TPSA153.86 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.25
LogP ≤ 55.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(3S)-1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-6-[6-(5-chloro-1-methyl-2-pyridin-3-ylindol-3-yl)hexanoylamino]hexanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3S)-1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-6-[6-(5-chloro-1-methyl-2-pyridin-3-ylindol-3-yl)hexanoylamino]hexanoic acid?
The IUPAC name of (2S)-2-[[(3S)-1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-6-[6-(5-chloro-1-methyl-2-pyridin-3-ylindol-3-yl)hexanoylamino]hexanoic acid (CID 10484889) is (2S)-2-[[(3S)-1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-6-[6-(5-chloro-1-methyl-2-pyridin-3-ylindol-3-yl)hexanoylamino]hexanoic acid.
What is the SMILES notation for (2S)-2-[[(3S)-1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-6-[6-(5-chloro-1-methyl-2-pyridin-3-ylindol-3-yl)hexanoylamino]hexanoic acid?
The canonical SMILES for (2S)-2-[[(3S)-1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-6-[6-(5-chloro-1-methyl-2-pyridin-3-ylindol-3-yl)hexanoylamino]hexanoic acid is Cn1c(-c2cccnc2)c(CCCCCC(=O)NCCCC[C@H](N[C@H]2CCc3ccccc3N(CC(=O)O)C2=O)C(=O)O)c2cc(Cl)ccc21.
What is the InChIKey of (2S)-2-[[(3S)-1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-6-[6-(5-chloro-1-methyl-2-pyridin-3-ylindol-3-yl)hexanoylamino]hexanoic acid?
The InChIKey is BOHGZWWCYIGSEX-CONSDPRKSA-N. The full InChI is InChI=1S/C38H44ClN5O6/c1-43-33-19-17-27(39)22-29(33)28(36(43)26-11-9-20-40-23-26)12-3-2-4-15-34(45)41-21-8-7-13-31(38(49)50)42-30-18-16-25-10-5-6-14-32(25)44(37(30)48)24-35(46)47/h5-6,9-11,14,17,19-20,22-23,30-31,42H,2-4,7-8,12-13,15-16,18,21,24H2,1H3,(H,41,45)(H,46,47)(H,49,50)/t30-,31-/m0/s1.
What are the key properties of (2S)-2-[[(3S)-1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-6-[6-(5-chloro-1-methyl-2-pyridin-3-ylindol-3-yl)hexanoylamino]hexanoic acid?
(2S)-2-[[(3S)-1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-6-[6-(5-chloro-1-methyl-2-pyridin-3-ylindol-3-yl)hexanoylamino]hexanoic acid has a molecular weight of 702.25 g/mol, XLogP of 5.76, 17 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3S)-1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-6-[6-(5-chloro-1-methyl-2-pyridin-3-ylindol-3-yl)hexanoylamino]hexanoic acid is sourced from PubChem (CID 10484889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).