(4S)-4-[[(2S)-2-benzamido-3-(4-phosphonooxyphenyl)propanoyl]amino]-5-(dipentylamino)-5-oxopentanoic acid

C31H44N3O9P — CID 10556032

IUPAC(4S)-4-[[(2S)-2-benzamido-3-(4-phosphonooxyphenyl)propanoyl]amino]-5-(dipentylamino)-5-oxopentanoic acid
SMILESCCCCCN(CCCCC)C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)c1ccccc1
InChIInChI=1S/C31H44N3O9P/c1-3-5-10-20-34(21-11-6-4-2)31(39)26(18-19-28(35)36)32-30(38)27(33-29(37)24-12-8-7-9-13-24)22-23-14-16-25(17-15-23)43-44(40,41)42/h7-9,12-17,26-27H,3-6,10-11,18-22H2,1-2H3,(H,32,38)(H,33,37)(H,35,36)(H2,40,41,42)/t26-,27-/m0/s1
InChIKeyLILVUPGYEJGKAZ-SVBPBHIXSA-N
MW633.68 g/mol
LogP4.06
Rot. Bonds20

About (4S)-4-[[(2S)-2-benzamido-3-(4-phosphonooxyphenyl)propanoyl]amino]-5-(dipentylamino)-5-oxopentanoic acid

(4S)-4-[[(2S)-2-benzamido-3-(4-phosphonooxyphenyl)propanoyl]amino]-5-(dipentylamino)-5-oxopentanoic acid (PubChem CID 10556032) has the molecular formula C31H44N3O9P and a molecular weight of 633.68 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-benzamido-3-(4-phosphonooxyphenyl)propanoyl]amino]-5-(dipentylamino)-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-[[(2S)-2-benzamido-3-(4-phosphonooxyphenyl)propanoyl]amino]-5-(dipentylamino)-5-oxopentanoic acid
PubChem CID10556032
Molecular FormulaC31H44N3O9P
Molecular Weight633.68 g/mol
Exact Mass633.28
IUPAC Name(4S)-4-[[(2S)-2-benzamido-3-(4-phosphonooxyphenyl)propanoyl]amino]-5-(dipentylamino)-5-oxopentanoic acid
SMILESCCCCCN(CCCCC)C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)c1ccccc1
InChIInChI=1S/C31H44N3O9P/c1-3-5-10-20-34(21-11-6-4-2)31(39)26(18-19-28(35)36)32-30(38)27(33-29(37)24-12-8-7-9-13-24)22-23-14-16-25(17-15-23)43-44(40,41)42/h7-9,12-17,26-27H,3-6,10-11,18-22H2,1-2H3,(H,32,38)(H,33,37)(H,35,36)(H2,40,41,42)/t26-,27-/m0/s1
InChIKeyLILVUPGYEJGKAZ-SVBPBHIXSA-N
XLogP4.06
TPSA182.57 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.68
LogP ≤ 54.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-2-benzamido-3-(4-phosphonooxyphenyl)propanoyl]amino]-5-(dipentylamino)-5-oxopentanoic acid?
The IUPAC name of (4S)-4-[[(2S)-2-benzamido-3-(4-phosphonooxyphenyl)propanoyl]amino]-5-(dipentylamino)-5-oxopentanoic acid (CID 10556032) is (4S)-4-[[(2S)-2-benzamido-3-(4-phosphonooxyphenyl)propanoyl]amino]-5-(dipentylamino)-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-[[(2S)-2-benzamido-3-(4-phosphonooxyphenyl)propanoyl]amino]-5-(dipentylamino)-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-[[(2S)-2-benzamido-3-(4-phosphonooxyphenyl)propanoyl]amino]-5-(dipentylamino)-5-oxopentanoic acid is CCCCCN(CCCCC)C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)c1ccccc1.
What is the InChIKey of (4S)-4-[[(2S)-2-benzamido-3-(4-phosphonooxyphenyl)propanoyl]amino]-5-(dipentylamino)-5-oxopentanoic acid?
The InChIKey is LILVUPGYEJGKAZ-SVBPBHIXSA-N. The full InChI is InChI=1S/C31H44N3O9P/c1-3-5-10-20-34(21-11-6-4-2)31(39)26(18-19-28(35)36)32-30(38)27(33-29(37)24-12-8-7-9-13-24)22-23-14-16-25(17-15-23)43-44(40,41)42/h7-9,12-17,26-27H,3-6,10-11,18-22H2,1-2H3,(H,32,38)(H,33,37)(H,35,36)(H2,40,41,42)/t26-,27-/m0/s1.
What are the key properties of (4S)-4-[[(2S)-2-benzamido-3-(4-phosphonooxyphenyl)propanoyl]amino]-5-(dipentylamino)-5-oxopentanoic acid?
(4S)-4-[[(2S)-2-benzamido-3-(4-phosphonooxyphenyl)propanoyl]amino]-5-(dipentylamino)-5-oxopentanoic acid has a molecular weight of 633.68 g/mol, XLogP of 4.06, 20 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[(2S)-2-benzamido-3-(4-phosphonooxyphenyl)propanoyl]amino]-5-(dipentylamino)-5-oxopentanoic acid is sourced from PubChem (CID 10556032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).