benzyl (5S)-6-[[(3S)-1-amino-1-oxononan-3-yl]-propylamino]-5-[[1-[(2-chlorophenyl)methyl]indole-3-carbonyl]amino]-6-oxohexanoate

C41H51ClN4O5 — CID 57004367

IUPACbenzyl (5S)-6-[[(3S)-1-amino-1-oxononan-3-yl]-propylamino]-5-[[1-[(2-chlorophenyl)methyl]indole-3-carbonyl]amino]-6-oxohexanoate
SMILESCCCCCC[C@@H](CC(N)=O)N(CCC)C(=O)[C@H](CCCC(=O)OCc1ccccc1)NC(=O)c1cn(Cc2ccccc2Cl)c2ccccc12
InChIInChI=1S/C41H51ClN4O5/c1-3-5-6-10-19-32(26-38(43)47)46(25-4-2)41(50)36(22-15-24-39(48)51-29-30-16-8-7-9-17-30)44-40(49)34-28-45(37-23-14-12-20-33(34)37)27-31-18-11-13-21-35(31)42/h7-9,11-14,16-18,20-21,23,28,32,36H,3-6,10,15,19,22,24-27,29H2,1-2H3,(H2,43,47)(H,44,49)/t32-,36-/m0/s1
InChIKeyJUNHIWGEXHQWLK-IKYOIFQTSA-N
MW715.34 g/mol
LogP7.81
Rot. Bonds21

About benzyl (5S)-6-[[(3S)-1-amino-1-oxononan-3-yl]-propylamino]-5-[[1-[(2-chlorophenyl)methyl]indole-3-carbonyl]amino]-6-oxohexanoate

benzyl (5S)-6-[[(3S)-1-amino-1-oxononan-3-yl]-propylamino]-5-[[1-[(2-chlorophenyl)methyl]indole-3-carbonyl]amino]-6-oxohexanoate (PubChem CID 57004367) has the molecular formula C41H51ClN4O5 and a molecular weight of 715.34 g/mol. Its IUPAC name is benzyl (5S)-6-[[(3S)-1-amino-1-oxononan-3-yl]-propylamino]-5-[[1-[(2-chlorophenyl)methyl]indole-3-carbonyl]amino]-6-oxohexanoate.

Molecular Properties

Compound Namebenzyl (5S)-6-[[(3S)-1-amino-1-oxononan-3-yl]-propylamino]-5-[[1-[(2-chlorophenyl)methyl]indole-3-carbonyl]amino]-6-oxohexanoate
PubChem CID57004367
Molecular FormulaC41H51ClN4O5
Molecular Weight715.34 g/mol
Exact Mass714.35
IUPAC Namebenzyl (5S)-6-[[(3S)-1-amino-1-oxononan-3-yl]-propylamino]-5-[[1-[(2-chlorophenyl)methyl]indole-3-carbonyl]amino]-6-oxohexanoate
SMILESCCCCCC[C@@H](CC(N)=O)N(CCC)C(=O)[C@H](CCCC(=O)OCc1ccccc1)NC(=O)c1cn(Cc2ccccc2Cl)c2ccccc12
InChIInChI=1S/C41H51ClN4O5/c1-3-5-6-10-19-32(26-38(43)47)46(25-4-2)41(50)36(22-15-24-39(48)51-29-30-16-8-7-9-17-30)44-40(49)34-28-45(37-23-14-12-20-33(34)37)27-31-18-11-13-21-35(31)42/h7-9,11-14,16-18,20-21,23,28,32,36H,3-6,10,15,19,22,24-27,29H2,1-2H3,(H2,43,47)(H,44,49)/t32-,36-/m0/s1
InChIKeyJUNHIWGEXHQWLK-IKYOIFQTSA-N
XLogP7.81
TPSA123.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.34
LogP ≤ 57.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl (5S)-6-[[(3S)-1-amino-1-oxononan-3-yl]-propylamino]-5-[[1-[(2-chlorophenyl)methyl]indole-3-carbonyl]amino]-6-oxohexanoate?
The IUPAC name of benzyl (5S)-6-[[(3S)-1-amino-1-oxononan-3-yl]-propylamino]-5-[[1-[(2-chlorophenyl)methyl]indole-3-carbonyl]amino]-6-oxohexanoate (CID 57004367) is benzyl (5S)-6-[[(3S)-1-amino-1-oxononan-3-yl]-propylamino]-5-[[1-[(2-chlorophenyl)methyl]indole-3-carbonyl]amino]-6-oxohexanoate.
What is the SMILES notation for benzyl (5S)-6-[[(3S)-1-amino-1-oxononan-3-yl]-propylamino]-5-[[1-[(2-chlorophenyl)methyl]indole-3-carbonyl]amino]-6-oxohexanoate?
The canonical SMILES for benzyl (5S)-6-[[(3S)-1-amino-1-oxononan-3-yl]-propylamino]-5-[[1-[(2-chlorophenyl)methyl]indole-3-carbonyl]amino]-6-oxohexanoate is CCCCCC[C@@H](CC(N)=O)N(CCC)C(=O)[C@H](CCCC(=O)OCc1ccccc1)NC(=O)c1cn(Cc2ccccc2Cl)c2ccccc12.
What is the InChIKey of benzyl (5S)-6-[[(3S)-1-amino-1-oxononan-3-yl]-propylamino]-5-[[1-[(2-chlorophenyl)methyl]indole-3-carbonyl]amino]-6-oxohexanoate?
The InChIKey is JUNHIWGEXHQWLK-IKYOIFQTSA-N. The full InChI is InChI=1S/C41H51ClN4O5/c1-3-5-6-10-19-32(26-38(43)47)46(25-4-2)41(50)36(22-15-24-39(48)51-29-30-16-8-7-9-17-30)44-40(49)34-28-45(37-23-14-12-20-33(34)37)27-31-18-11-13-21-35(31)42/h7-9,11-14,16-18,20-21,23,28,32,36H,3-6,10,15,19,22,24-27,29H2,1-2H3,(H2,43,47)(H,44,49)/t32-,36-/m0/s1.
What are the key properties of benzyl (5S)-6-[[(3S)-1-amino-1-oxononan-3-yl]-propylamino]-5-[[1-[(2-chlorophenyl)methyl]indole-3-carbonyl]amino]-6-oxohexanoate?
benzyl (5S)-6-[[(3S)-1-amino-1-oxononan-3-yl]-propylamino]-5-[[1-[(2-chlorophenyl)methyl]indole-3-carbonyl]amino]-6-oxohexanoate has a molecular weight of 715.34 g/mol, XLogP of 7.81, 21 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (5S)-6-[[(3S)-1-amino-1-oxononan-3-yl]-propylamino]-5-[[1-[(2-chlorophenyl)methyl]indole-3-carbonyl]amino]-6-oxohexanoate is sourced from PubChem (CID 57004367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).