(2S)-2-amino-5-[3-[5-[[3-(1H-benzimidazol-2-ylsulfonylamino)phenyl]-cyclopropylmethyl]-4-hydroxy-6-oxopyran-2-yl]propylamino]-5-oxopentanoic acid

C30H33N5O8S — CID 70079155

IUPAC(2S)-2-amino-5-[3-[5-[[3-(1H-benzimidazol-2-ylsulfonylamino)phenyl]-cyclopropylmethyl]-4-hydroxy-6-oxopyran-2-yl]propylamino]-5-oxopentanoic acid
SMILESN[C@@H](CCC(=O)NCCCc1cc(O)c(C(c2cccc(NS(=O)(=O)c3nc4ccccc4[nH]3)c2)C2CC2)c(=O)o1)C(=O)O
InChIInChI=1S/C30H33N5O8S/c31-21(28(38)39)12-13-25(37)32-14-4-7-20-16-24(36)27(29(40)43-20)26(17-10-11-17)18-5-3-6-19(15-18)35-44(41,42)30-33-22-8-1-2-9-23(22)34-30/h1-3,5-6,8-9,15-17,21,26,35-36H,4,7,10-14,31H2,(H,32,37)(H,33,34)(H,38,39)/t21-,26?/m0/s1
InChIKeyNDCMCCFRDKDBPE-GVNKFJBHSA-N
MW623.69 g/mol
LogP2.81
Rot. Bonds14

About (2S)-2-amino-5-[3-[5-[[3-(1H-benzimidazol-2-ylsulfonylamino)phenyl]-cyclopropylmethyl]-4-hydroxy-6-oxopyran-2-yl]propylamino]-5-oxopentanoic acid

(2S)-2-amino-5-[3-[5-[[3-(1H-benzimidazol-2-ylsulfonylamino)phenyl]-cyclopropylmethyl]-4-hydroxy-6-oxopyran-2-yl]propylamino]-5-oxopentanoic acid (PubChem CID 70079155) has the molecular formula C30H33N5O8S and a molecular weight of 623.69 g/mol. Its IUPAC name is (2S)-2-amino-5-[3-[5-[[3-(1H-benzimidazol-2-ylsulfonylamino)phenyl]-cyclopropylmethyl]-4-hydroxy-6-oxopyran-2-yl]propylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-[3-[5-[[3-(1H-benzimidazol-2-ylsulfonylamino)phenyl]-cyclopropylmethyl]-4-hydroxy-6-oxopyran-2-yl]propylamino]-5-oxopentanoic acid
PubChem CID70079155
Molecular FormulaC30H33N5O8S
Molecular Weight623.69 g/mol
Exact Mass623.20
IUPAC Name(2S)-2-amino-5-[3-[5-[[3-(1H-benzimidazol-2-ylsulfonylamino)phenyl]-cyclopropylmethyl]-4-hydroxy-6-oxopyran-2-yl]propylamino]-5-oxopentanoic acid
SMILESN[C@@H](CCC(=O)NCCCc1cc(O)c(C(c2cccc(NS(=O)(=O)c3nc4ccccc4[nH]3)c2)C2CC2)c(=O)o1)C(=O)O
InChIInChI=1S/C30H33N5O8S/c31-21(28(38)39)12-13-25(37)32-14-4-7-20-16-24(36)27(29(40)43-20)26(17-10-11-17)18-5-3-6-19(15-18)35-44(41,42)30-33-22-8-1-2-9-23(22)34-30/h1-3,5-6,8-9,15-17,21,26,35-36H,4,7,10-14,31H2,(H,32,37)(H,33,34)(H,38,39)/t21-,26?/m0/s1
InChIKeyNDCMCCFRDKDBPE-GVNKFJBHSA-N
XLogP2.81
TPSA217.71 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.69
LogP ≤ 52.81
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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 (2S)-2-amino-5-[3-[5-[[3-(1H-benzimidazol-2-ylsulfonylamino)phenyl]-cyclopropylmethyl]-4-hydroxy-6-oxopyran-2-yl]propylamino]-5-oxopentanoic acid?
The IUPAC name of (2S)-2-amino-5-[3-[5-[[3-(1H-benzimidazol-2-ylsulfonylamino)phenyl]-cyclopropylmethyl]-4-hydroxy-6-oxopyran-2-yl]propylamino]-5-oxopentanoic acid (CID 70079155) is (2S)-2-amino-5-[3-[5-[[3-(1H-benzimidazol-2-ylsulfonylamino)phenyl]-cyclopropylmethyl]-4-hydroxy-6-oxopyran-2-yl]propylamino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-amino-5-[3-[5-[[3-(1H-benzimidazol-2-ylsulfonylamino)phenyl]-cyclopropylmethyl]-4-hydroxy-6-oxopyran-2-yl]propylamino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-amino-5-[3-[5-[[3-(1H-benzimidazol-2-ylsulfonylamino)phenyl]-cyclopropylmethyl]-4-hydroxy-6-oxopyran-2-yl]propylamino]-5-oxopentanoic acid is N[C@@H](CCC(=O)NCCCc1cc(O)c(C(c2cccc(NS(=O)(=O)c3nc4ccccc4[nH]3)c2)C2CC2)c(=O)o1)C(=O)O.
What is the InChIKey of (2S)-2-amino-5-[3-[5-[[3-(1H-benzimidazol-2-ylsulfonylamino)phenyl]-cyclopropylmethyl]-4-hydroxy-6-oxopyran-2-yl]propylamino]-5-oxopentanoic acid?
The InChIKey is NDCMCCFRDKDBPE-GVNKFJBHSA-N. The full InChI is InChI=1S/C30H33N5O8S/c31-21(28(38)39)12-13-25(37)32-14-4-7-20-16-24(36)27(29(40)43-20)26(17-10-11-17)18-5-3-6-19(15-18)35-44(41,42)30-33-22-8-1-2-9-23(22)34-30/h1-3,5-6,8-9,15-17,21,26,35-36H,4,7,10-14,31H2,(H,32,37)(H,33,34)(H,38,39)/t21-,26?/m0/s1.
What are the key properties of (2S)-2-amino-5-[3-[5-[[3-(1H-benzimidazol-2-ylsulfonylamino)phenyl]-cyclopropylmethyl]-4-hydroxy-6-oxopyran-2-yl]propylamino]-5-oxopentanoic acid?
(2S)-2-amino-5-[3-[5-[[3-(1H-benzimidazol-2-ylsulfonylamino)phenyl]-cyclopropylmethyl]-4-hydroxy-6-oxopyran-2-yl]propylamino]-5-oxopentanoic acid has a molecular weight of 623.69 g/mol, XLogP of 2.81, 14 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-[3-[5-[[3-(1H-benzimidazol-2-ylsulfonylamino)phenyl]-cyclopropylmethyl]-4-hydroxy-6-oxopyran-2-yl]propylamino]-5-oxopentanoic acid is sourced from PubChem (CID 70079155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).