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

C37H34ClN5O8 — CID 146671571

IUPAC(4S)-5-anilino-4-[[(2S)-3-carboxy-2-[[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-naphthalen-1-ylpropanoyl]amino]propanoyl]amino]-5-oxopentanoic acid
SMILESO=C(O)CC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)c1cc2cc(Cl)ccc2[nH]1)C(=O)Nc1ccccc1
InChIInChI=1S/C37H34ClN5O8/c38-24-13-14-27-23(17-24)19-29(40-27)35(49)42-30(18-22-9-6-8-21-7-4-5-12-26(21)22)36(50)43-31(20-33(46)47)37(51)41-28(15-16-32(44)45)34(48)39-25-10-2-1-3-11-25/h1-14,17,19,28,30-31,40H,15-16,18,20H2,(H,39,48)(H,41,51)(H,42,49)(H,43,50)(H,44,45)(H,46,47)/t28-,30-,31-/m0/s1
InChIKeyMCBHSLWAKOPLPC-ASVWTAOFSA-N
MW712.16 g/mol
LogP4.26
Rot. Bonds15

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

(4S)-5-anilino-4-[[(2S)-3-carboxy-2-[[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-naphthalen-1-ylpropanoyl]amino]propanoyl]amino]-5-oxopentanoic acid (PubChem CID 146671571) has the molecular formula C37H34ClN5O8 and a molecular weight of 712.16 g/mol. Its IUPAC name is (4S)-5-anilino-4-[[(2S)-3-carboxy-2-[[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-naphthalen-1-ylpropanoyl]amino]propanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-5-anilino-4-[[(2S)-3-carboxy-2-[[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-naphthalen-1-ylpropanoyl]amino]propanoyl]amino]-5-oxopentanoic acid
PubChem CID146671571
Molecular FormulaC37H34ClN5O8
Molecular Weight712.16 g/mol
Exact Mass711.21
IUPAC Name(4S)-5-anilino-4-[[(2S)-3-carboxy-2-[[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-naphthalen-1-ylpropanoyl]amino]propanoyl]amino]-5-oxopentanoic acid
SMILESO=C(O)CC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)c1cc2cc(Cl)ccc2[nH]1)C(=O)Nc1ccccc1
InChIInChI=1S/C37H34ClN5O8/c38-24-13-14-27-23(17-24)19-29(40-27)35(49)42-30(18-22-9-6-8-21-7-4-5-12-26(21)22)36(50)43-31(20-33(46)47)37(51)41-28(15-16-32(44)45)34(48)39-25-10-2-1-3-11-25/h1-14,17,19,28,30-31,40H,15-16,18,20H2,(H,39,48)(H,41,51)(H,42,49)(H,43,50)(H,44,45)(H,46,47)/t28-,30-,31-/m0/s1
InChIKeyMCBHSLWAKOPLPC-ASVWTAOFSA-N
XLogP4.26
TPSA206.79 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.16
LogP ≤ 54.26
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-5-anilino-4-[[(2S)-3-carboxy-2-[[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-naphthalen-1-ylpropanoyl]amino]propanoyl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-5-anilino-4-[[(2S)-3-carboxy-2-[[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-naphthalen-1-ylpropanoyl]amino]propanoyl]amino]-5-oxopentanoic acid (CID 146671571) is (4S)-5-anilino-4-[[(2S)-3-carboxy-2-[[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-naphthalen-1-ylpropanoyl]amino]propanoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-5-anilino-4-[[(2S)-3-carboxy-2-[[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-naphthalen-1-ylpropanoyl]amino]propanoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-5-anilino-4-[[(2S)-3-carboxy-2-[[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-naphthalen-1-ylpropanoyl]amino]propanoyl]amino]-5-oxopentanoic acid is O=C(O)CC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)c1cc2cc(Cl)ccc2[nH]1)C(=O)Nc1ccccc1.
What is the InChIKey of (4S)-5-anilino-4-[[(2S)-3-carboxy-2-[[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-naphthalen-1-ylpropanoyl]amino]propanoyl]amino]-5-oxopentanoic acid?
The InChIKey is MCBHSLWAKOPLPC-ASVWTAOFSA-N. The full InChI is InChI=1S/C37H34ClN5O8/c38-24-13-14-27-23(17-24)19-29(40-27)35(49)42-30(18-22-9-6-8-21-7-4-5-12-26(21)22)36(50)43-31(20-33(46)47)37(51)41-28(15-16-32(44)45)34(48)39-25-10-2-1-3-11-25/h1-14,17,19,28,30-31,40H,15-16,18,20H2,(H,39,48)(H,41,51)(H,42,49)(H,43,50)(H,44,45)(H,46,47)/t28-,30-,31-/m0/s1.
What are the key properties of (4S)-5-anilino-4-[[(2S)-3-carboxy-2-[[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-naphthalen-1-ylpropanoyl]amino]propanoyl]amino]-5-oxopentanoic acid?
(4S)-5-anilino-4-[[(2S)-3-carboxy-2-[[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-naphthalen-1-ylpropanoyl]amino]propanoyl]amino]-5-oxopentanoic acid has a molecular weight of 712.16 g/mol, XLogP of 4.26, 15 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-anilino-4-[[(2S)-3-carboxy-2-[[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-naphthalen-1-ylpropanoyl]amino]propanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 146671571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).