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

C36H40ClN5O8 — CID 155512566

IUPAC(4S)-4-[[(2S)-3-carboxy-2-[[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-naphthalen-2-ylpropanoyl]amino]propanoyl]amino]-5-(3-methylbutylamino)-5-oxopentanoic acid
SMILESCC(C)CCNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)c1cc2cc(Cl)ccc2[nH]1
InChIInChI=1S/C36H40ClN5O8/c1-20(2)13-14-38-33(47)27(11-12-31(43)44)40-36(50)30(19-32(45)46)42-34(48)28(16-21-7-8-22-5-3-4-6-23(22)15-21)41-35(49)29-18-24-17-25(37)9-10-26(24)39-29/h3-10,15,17-18,20,27-28,30,39H,11-14,16,19H2,1-2H3,(H,38,47)(H,40,50)(H,41,49)(H,42,48)(H,43,44)(H,45,46)/t27-,28-,30-/m0/s1
InChIKeyRSSMMCYCHHCXNL-XEVVZDEMSA-N
MW706.20 g/mol
LogP3.79
Rot. Bonds17

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

(4S)-4-[[(2S)-3-carboxy-2-[[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-naphthalen-2-ylpropanoyl]amino]propanoyl]amino]-5-(3-methylbutylamino)-5-oxopentanoic acid (PubChem CID 155512566) has the molecular formula C36H40ClN5O8 and a molecular weight of 706.20 g/mol. Its IUPAC name is (4S)-4-[[(2S)-3-carboxy-2-[[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-naphthalen-2-ylpropanoyl]amino]propanoyl]amino]-5-(3-methylbutylamino)-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-[[(2S)-3-carboxy-2-[[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-naphthalen-2-ylpropanoyl]amino]propanoyl]amino]-5-(3-methylbutylamino)-5-oxopentanoic acid
PubChem CID155512566
Molecular FormulaC36H40ClN5O8
Molecular Weight706.20 g/mol
Exact Mass705.26
IUPAC Name(4S)-4-[[(2S)-3-carboxy-2-[[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-naphthalen-2-ylpropanoyl]amino]propanoyl]amino]-5-(3-methylbutylamino)-5-oxopentanoic acid
SMILESCC(C)CCNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)c1cc2cc(Cl)ccc2[nH]1
InChIInChI=1S/C36H40ClN5O8/c1-20(2)13-14-38-33(47)27(11-12-31(43)44)40-36(50)30(19-32(45)46)42-34(48)28(16-21-7-8-22-5-3-4-6-23(22)15-21)41-35(49)29-18-24-17-25(37)9-10-26(24)39-29/h3-10,15,17-18,20,27-28,30,39H,11-14,16,19H2,1-2H3,(H,38,47)(H,40,50)(H,41,49)(H,42,48)(H,43,44)(H,45,46)/t27-,28-,30-/m0/s1
InChIKeyRSSMMCYCHHCXNL-XEVVZDEMSA-N
XLogP3.79
TPSA206.79 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.20
LogP ≤ 53.79
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-3-carboxy-2-[[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-naphthalen-2-ylpropanoyl]amino]propanoyl]amino]-5-(3-methylbutylamino)-5-oxopentanoic acid?
The IUPAC name of (4S)-4-[[(2S)-3-carboxy-2-[[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-naphthalen-2-ylpropanoyl]amino]propanoyl]amino]-5-(3-methylbutylamino)-5-oxopentanoic acid (CID 155512566) is (4S)-4-[[(2S)-3-carboxy-2-[[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-naphthalen-2-ylpropanoyl]amino]propanoyl]amino]-5-(3-methylbutylamino)-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-[[(2S)-3-carboxy-2-[[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-naphthalen-2-ylpropanoyl]amino]propanoyl]amino]-5-(3-methylbutylamino)-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-[[(2S)-3-carboxy-2-[[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-naphthalen-2-ylpropanoyl]amino]propanoyl]amino]-5-(3-methylbutylamino)-5-oxopentanoic acid is CC(C)CCNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)c1cc2cc(Cl)ccc2[nH]1.
What is the InChIKey of (4S)-4-[[(2S)-3-carboxy-2-[[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-naphthalen-2-ylpropanoyl]amino]propanoyl]amino]-5-(3-methylbutylamino)-5-oxopentanoic acid?
The InChIKey is RSSMMCYCHHCXNL-XEVVZDEMSA-N. The full InChI is InChI=1S/C36H40ClN5O8/c1-20(2)13-14-38-33(47)27(11-12-31(43)44)40-36(50)30(19-32(45)46)42-34(48)28(16-21-7-8-22-5-3-4-6-23(22)15-21)41-35(49)29-18-24-17-25(37)9-10-26(24)39-29/h3-10,15,17-18,20,27-28,30,39H,11-14,16,19H2,1-2H3,(H,38,47)(H,40,50)(H,41,49)(H,42,48)(H,43,44)(H,45,46)/t27-,28-,30-/m0/s1.
What are the key properties of (4S)-4-[[(2S)-3-carboxy-2-[[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-naphthalen-2-ylpropanoyl]amino]propanoyl]amino]-5-(3-methylbutylamino)-5-oxopentanoic acid?
(4S)-4-[[(2S)-3-carboxy-2-[[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-naphthalen-2-ylpropanoyl]amino]propanoyl]amino]-5-(3-methylbutylamino)-5-oxopentanoic acid has a molecular weight of 706.20 g/mol, XLogP of 3.79, 17 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[(2S)-3-carboxy-2-[[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-naphthalen-2-ylpropanoyl]amino]propanoyl]amino]-5-(3-methylbutylamino)-5-oxopentanoic acid is sourced from PubChem (CID 155512566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).