(4S)-4-[[(2S)-3-carboxy-2-[[(2R)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-naphthalen-2-ylpropanoyl]amino]propanoyl]amino]-5-(3-methoxyanilino)-5-oxopentanoic acid

C38H36ClN5O9 — CID 155512758

IUPAC(4S)-4-[[(2S)-3-carboxy-2-[[(2R)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-naphthalen-2-ylpropanoyl]amino]propanoyl]amino]-5-(3-methoxyanilino)-5-oxopentanoic acid
SMILESCOc1cccc(NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)c2cc3cc(Cl)ccc3[nH]2)c1
InChIInChI=1S/C38H36ClN5O9/c1-53-27-8-4-7-26(19-27)40-35(49)29(13-14-33(45)46)42-38(52)32(20-34(47)48)44-36(50)30(16-21-9-10-22-5-2-3-6-23(22)15-21)43-37(51)31-18-24-17-25(39)11-12-28(24)41-31/h2-12,15,17-19,29-30,32,41H,13-14,16,20H2,1H3,(H,40,49)(H,42,52)(H,43,51)(H,44,50)(H,45,46)(H,47,48)/t29-,30+,32-/m0/s1
InChIKeyGGYYSTJFHOEGEK-WTGSTYHVSA-N
MW742.19 g/mol
LogP4.27
Rot. Bonds16

About (4S)-4-[[(2S)-3-carboxy-2-[[(2R)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-naphthalen-2-ylpropanoyl]amino]propanoyl]amino]-5-(3-methoxyanilino)-5-oxopentanoic acid

(4S)-4-[[(2S)-3-carboxy-2-[[(2R)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-naphthalen-2-ylpropanoyl]amino]propanoyl]amino]-5-(3-methoxyanilino)-5-oxopentanoic acid (PubChem CID 155512758) has the molecular formula C38H36ClN5O9 and a molecular weight of 742.19 g/mol. Its IUPAC name is (4S)-4-[[(2S)-3-carboxy-2-[[(2R)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-naphthalen-2-ylpropanoyl]amino]propanoyl]amino]-5-(3-methoxyanilino)-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-[[(2S)-3-carboxy-2-[[(2R)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-naphthalen-2-ylpropanoyl]amino]propanoyl]amino]-5-(3-methoxyanilino)-5-oxopentanoic acid
PubChem CID155512758
Molecular FormulaC38H36ClN5O9
Molecular Weight742.19 g/mol
Exact Mass741.22
IUPAC Name(4S)-4-[[(2S)-3-carboxy-2-[[(2R)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-naphthalen-2-ylpropanoyl]amino]propanoyl]amino]-5-(3-methoxyanilino)-5-oxopentanoic acid
SMILESCOc1cccc(NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)c2cc3cc(Cl)ccc3[nH]2)c1
InChIInChI=1S/C38H36ClN5O9/c1-53-27-8-4-7-26(19-27)40-35(49)29(13-14-33(45)46)42-38(52)32(20-34(47)48)44-36(50)30(16-21-9-10-22-5-2-3-6-23(22)15-21)43-37(51)31-18-24-17-25(39)11-12-28(24)41-31/h2-12,15,17-19,29-30,32,41H,13-14,16,20H2,1H3,(H,40,49)(H,42,52)(H,43,51)(H,44,50)(H,45,46)(H,47,48)/t29-,30+,32-/m0/s1
InChIKeyGGYYSTJFHOEGEK-WTGSTYHVSA-N
XLogP4.27
TPSA216.02 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.19
LogP ≤ 54.27
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze (4S)-4-[[(2S)-3-carboxy-2-[[(2R)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-naphthalen-2-ylpropanoyl]amino]propanoyl]amino]-5-(3-methoxyanilino)-5-oxopentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-3-carboxy-2-[[(2R)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-naphthalen-2-ylpropanoyl]amino]propanoyl]amino]-5-(3-methoxyanilino)-5-oxopentanoic acid?
The IUPAC name of (4S)-4-[[(2S)-3-carboxy-2-[[(2R)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-naphthalen-2-ylpropanoyl]amino]propanoyl]amino]-5-(3-methoxyanilino)-5-oxopentanoic acid (CID 155512758) is (4S)-4-[[(2S)-3-carboxy-2-[[(2R)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-naphthalen-2-ylpropanoyl]amino]propanoyl]amino]-5-(3-methoxyanilino)-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-[[(2S)-3-carboxy-2-[[(2R)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-naphthalen-2-ylpropanoyl]amino]propanoyl]amino]-5-(3-methoxyanilino)-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-[[(2S)-3-carboxy-2-[[(2R)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-naphthalen-2-ylpropanoyl]amino]propanoyl]amino]-5-(3-methoxyanilino)-5-oxopentanoic acid is COc1cccc(NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)c2cc3cc(Cl)ccc3[nH]2)c1.
What is the InChIKey of (4S)-4-[[(2S)-3-carboxy-2-[[(2R)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-naphthalen-2-ylpropanoyl]amino]propanoyl]amino]-5-(3-methoxyanilino)-5-oxopentanoic acid?
The InChIKey is GGYYSTJFHOEGEK-WTGSTYHVSA-N. The full InChI is InChI=1S/C38H36ClN5O9/c1-53-27-8-4-7-26(19-27)40-35(49)29(13-14-33(45)46)42-38(52)32(20-34(47)48)44-36(50)30(16-21-9-10-22-5-2-3-6-23(22)15-21)43-37(51)31-18-24-17-25(39)11-12-28(24)41-31/h2-12,15,17-19,29-30,32,41H,13-14,16,20H2,1H3,(H,40,49)(H,42,52)(H,43,51)(H,44,50)(H,45,46)(H,47,48)/t29-,30+,32-/m0/s1.
What are the key properties of (4S)-4-[[(2S)-3-carboxy-2-[[(2R)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-naphthalen-2-ylpropanoyl]amino]propanoyl]amino]-5-(3-methoxyanilino)-5-oxopentanoic acid?
(4S)-4-[[(2S)-3-carboxy-2-[[(2R)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-naphthalen-2-ylpropanoyl]amino]propanoyl]amino]-5-(3-methoxyanilino)-5-oxopentanoic acid has a molecular weight of 742.19 g/mol, XLogP of 4.27, 16 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[(2S)-3-carboxy-2-[[(2R)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-naphthalen-2-ylpropanoyl]amino]propanoyl]amino]-5-(3-methoxyanilino)-5-oxopentanoic acid is sourced from PubChem (CID 155512758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).