(5S)-6-[[(2S)-4-amino-1-(4-heptylphenyl)-4-oxobutan-2-yl]-butylamino]-5-[[2-[(2-chlorophenyl)methyl]-1H-indole-3-carbonyl]amino]-6-oxohexanoic acid

C43H55ClN4O5 — CID 67623276

IUPAC(5S)-6-[[(2S)-4-amino-1-(4-heptylphenyl)-4-oxobutan-2-yl]-butylamino]-5-[[2-[(2-chlorophenyl)methyl]-1H-indole-3-carbonyl]amino]-6-oxohexanoic acid
SMILESCCCCCCCc1ccc(C[C@@H](CC(N)=O)N(CCCC)C(=O)[C@H](CCCC(=O)O)NC(=O)c2c(Cc3ccccc3Cl)[nH]c3ccccc23)cc1
InChIInChI=1S/C43H55ClN4O5/c1-3-5-7-8-9-15-30-22-24-31(25-23-30)27-33(29-39(45)49)48(26-6-4-2)43(53)37(20-14-21-40(50)51)47-42(52)41-34-17-11-13-19-36(34)46-38(41)28-32-16-10-12-18-35(32)44/h10-13,16-19,22-25,33,37,46H,3-9,14-15,20-21,26-29H2,1-2H3,(H2,45,49)(H,47,52)(H,50,51)/t33-,37-/m0/s1
InChIKeyMOQRXDLNYRAPDC-WNOXWKSXSA-N
MW743.39 g/mol
LogP8.39
Rot. Bonds23

About (5S)-6-[[(2S)-4-amino-1-(4-heptylphenyl)-4-oxobutan-2-yl]-butylamino]-5-[[2-[(2-chlorophenyl)methyl]-1H-indole-3-carbonyl]amino]-6-oxohexanoic acid

(5S)-6-[[(2S)-4-amino-1-(4-heptylphenyl)-4-oxobutan-2-yl]-butylamino]-5-[[2-[(2-chlorophenyl)methyl]-1H-indole-3-carbonyl]amino]-6-oxohexanoic acid (PubChem CID 67623276) has the molecular formula C43H55ClN4O5 and a molecular weight of 743.39 g/mol. Its IUPAC name is (5S)-6-[[(2S)-4-amino-1-(4-heptylphenyl)-4-oxobutan-2-yl]-butylamino]-5-[[2-[(2-chlorophenyl)methyl]-1H-indole-3-carbonyl]amino]-6-oxohexanoic acid.

Molecular Properties

Compound Name(5S)-6-[[(2S)-4-amino-1-(4-heptylphenyl)-4-oxobutan-2-yl]-butylamino]-5-[[2-[(2-chlorophenyl)methyl]-1H-indole-3-carbonyl]amino]-6-oxohexanoic acid
PubChem CID67623276
Molecular FormulaC43H55ClN4O5
Molecular Weight743.39 g/mol
Exact Mass742.39
IUPAC Name(5S)-6-[[(2S)-4-amino-1-(4-heptylphenyl)-4-oxobutan-2-yl]-butylamino]-5-[[2-[(2-chlorophenyl)methyl]-1H-indole-3-carbonyl]amino]-6-oxohexanoic acid
SMILESCCCCCCCc1ccc(C[C@@H](CC(N)=O)N(CCCC)C(=O)[C@H](CCCC(=O)O)NC(=O)c2c(Cc3ccccc3Cl)[nH]c3ccccc23)cc1
InChIInChI=1S/C43H55ClN4O5/c1-3-5-7-8-9-15-30-22-24-31(25-23-30)27-33(29-39(45)49)48(26-6-4-2)43(53)37(20-14-21-40(50)51)47-42(52)41-34-17-11-13-19-36(34)46-38(41)28-32-16-10-12-18-35(32)44/h10-13,16-19,22-25,33,37,46H,3-9,14-15,20-21,26-29H2,1-2H3,(H2,45,49)(H,47,52)(H,50,51)/t33-,37-/m0/s1
InChIKeyMOQRXDLNYRAPDC-WNOXWKSXSA-N
XLogP8.39
TPSA145.59 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.39
LogP ≤ 58.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (5S)-6-[[(2S)-4-amino-1-(4-heptylphenyl)-4-oxobutan-2-yl]-butylamino]-5-[[2-[(2-chlorophenyl)methyl]-1H-indole-3-carbonyl]amino]-6-oxohexanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-6-[[(2S)-4-amino-1-(4-heptylphenyl)-4-oxobutan-2-yl]-butylamino]-5-[[2-[(2-chlorophenyl)methyl]-1H-indole-3-carbonyl]amino]-6-oxohexanoic acid?
The IUPAC name of (5S)-6-[[(2S)-4-amino-1-(4-heptylphenyl)-4-oxobutan-2-yl]-butylamino]-5-[[2-[(2-chlorophenyl)methyl]-1H-indole-3-carbonyl]amino]-6-oxohexanoic acid (CID 67623276) is (5S)-6-[[(2S)-4-amino-1-(4-heptylphenyl)-4-oxobutan-2-yl]-butylamino]-5-[[2-[(2-chlorophenyl)methyl]-1H-indole-3-carbonyl]amino]-6-oxohexanoic acid.
What is the SMILES notation for (5S)-6-[[(2S)-4-amino-1-(4-heptylphenyl)-4-oxobutan-2-yl]-butylamino]-5-[[2-[(2-chlorophenyl)methyl]-1H-indole-3-carbonyl]amino]-6-oxohexanoic acid?
The canonical SMILES for (5S)-6-[[(2S)-4-amino-1-(4-heptylphenyl)-4-oxobutan-2-yl]-butylamino]-5-[[2-[(2-chlorophenyl)methyl]-1H-indole-3-carbonyl]amino]-6-oxohexanoic acid is CCCCCCCc1ccc(C[C@@H](CC(N)=O)N(CCCC)C(=O)[C@H](CCCC(=O)O)NC(=O)c2c(Cc3ccccc3Cl)[nH]c3ccccc23)cc1.
What is the InChIKey of (5S)-6-[[(2S)-4-amino-1-(4-heptylphenyl)-4-oxobutan-2-yl]-butylamino]-5-[[2-[(2-chlorophenyl)methyl]-1H-indole-3-carbonyl]amino]-6-oxohexanoic acid?
The InChIKey is MOQRXDLNYRAPDC-WNOXWKSXSA-N. The full InChI is InChI=1S/C43H55ClN4O5/c1-3-5-7-8-9-15-30-22-24-31(25-23-30)27-33(29-39(45)49)48(26-6-4-2)43(53)37(20-14-21-40(50)51)47-42(52)41-34-17-11-13-19-36(34)46-38(41)28-32-16-10-12-18-35(32)44/h10-13,16-19,22-25,33,37,46H,3-9,14-15,20-21,26-29H2,1-2H3,(H2,45,49)(H,47,52)(H,50,51)/t33-,37-/m0/s1.
What are the key properties of (5S)-6-[[(2S)-4-amino-1-(4-heptylphenyl)-4-oxobutan-2-yl]-butylamino]-5-[[2-[(2-chlorophenyl)methyl]-1H-indole-3-carbonyl]amino]-6-oxohexanoic acid?
(5S)-6-[[(2S)-4-amino-1-(4-heptylphenyl)-4-oxobutan-2-yl]-butylamino]-5-[[2-[(2-chlorophenyl)methyl]-1H-indole-3-carbonyl]amino]-6-oxohexanoic acid has a molecular weight of 743.39 g/mol, XLogP of 8.39, 23 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-6-[[(2S)-4-amino-1-(4-heptylphenyl)-4-oxobutan-2-yl]-butylamino]-5-[[2-[(2-chlorophenyl)methyl]-1H-indole-3-carbonyl]amino]-6-oxohexanoic acid is sourced from PubChem (CID 67623276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).