(4S)-5-[6-[3-[2-[[2-(1,3-benzothiazol-2-yl)-2-oxoethyl]amino]-2-oxoethyl]phenyl]-1,3-benzothiazol-2-yl]-5-oxo-4-[(2-phenylacetyl)amino]pentanoic acid

C37H30N4O6S2 — CID 155133194

IUPAC(4S)-5-[6-[3-[2-[[2-(1,3-benzothiazol-2-yl)-2-oxoethyl]amino]-2-oxoethyl]phenyl]-1,3-benzothiazol-2-yl]-5-oxo-4-[(2-phenylacetyl)amino]pentanoic acid
SMILESO=C(O)CC[C@H](NC(=O)Cc1ccccc1)C(=O)c1nc2ccc(-c3cccc(CC(=O)NCC(=O)c4nc5ccccc5s4)c3)cc2s1
InChIInChI=1S/C37H30N4O6S2/c42-29(36-40-26-11-4-5-12-30(26)48-36)21-38-32(43)19-23-9-6-10-24(17-23)25-13-14-27-31(20-25)49-37(41-27)35(47)28(15-16-34(45)46)39-33(44)18-22-7-2-1-3-8-22/h1-14,17,20,28H,15-16,18-19,21H2,(H,38,43)(H,39,44)(H,45,46)/t28-/m0/s1
InChIKeyIMWXNQXUTGQLBR-NDEPHWFRSA-N
MW690.80 g/mol
LogP5.89
Rot. Bonds14

About (4S)-5-[6-[3-[2-[[2-(1,3-benzothiazol-2-yl)-2-oxoethyl]amino]-2-oxoethyl]phenyl]-1,3-benzothiazol-2-yl]-5-oxo-4-[(2-phenylacetyl)amino]pentanoic acid

(4S)-5-[6-[3-[2-[[2-(1,3-benzothiazol-2-yl)-2-oxoethyl]amino]-2-oxoethyl]phenyl]-1,3-benzothiazol-2-yl]-5-oxo-4-[(2-phenylacetyl)amino]pentanoic acid (PubChem CID 155133194) has the molecular formula C37H30N4O6S2 and a molecular weight of 690.80 g/mol. Its IUPAC name is (4S)-5-[6-[3-[2-[[2-(1,3-benzothiazol-2-yl)-2-oxoethyl]amino]-2-oxoethyl]phenyl]-1,3-benzothiazol-2-yl]-5-oxo-4-[(2-phenylacetyl)amino]pentanoic acid.

Molecular Properties

Compound Name(4S)-5-[6-[3-[2-[[2-(1,3-benzothiazol-2-yl)-2-oxoethyl]amino]-2-oxoethyl]phenyl]-1,3-benzothiazol-2-yl]-5-oxo-4-[(2-phenylacetyl)amino]pentanoic acid
PubChem CID155133194
Molecular FormulaC37H30N4O6S2
Molecular Weight690.80 g/mol
Exact Mass690.16
IUPAC Name(4S)-5-[6-[3-[2-[[2-(1,3-benzothiazol-2-yl)-2-oxoethyl]amino]-2-oxoethyl]phenyl]-1,3-benzothiazol-2-yl]-5-oxo-4-[(2-phenylacetyl)amino]pentanoic acid
SMILESO=C(O)CC[C@H](NC(=O)Cc1ccccc1)C(=O)c1nc2ccc(-c3cccc(CC(=O)NCC(=O)c4nc5ccccc5s4)c3)cc2s1
InChIInChI=1S/C37H30N4O6S2/c42-29(36-40-26-11-4-5-12-30(26)48-36)21-38-32(43)19-23-9-6-10-24(17-23)25-13-14-27-31(20-25)49-37(41-27)35(47)28(15-16-34(45)46)39-33(44)18-22-7-2-1-3-8-22/h1-14,17,20,28H,15-16,18-19,21H2,(H,38,43)(H,39,44)(H,45,46)/t28-/m0/s1
InChIKeyIMWXNQXUTGQLBR-NDEPHWFRSA-N
XLogP5.89
TPSA155.42 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.80
LogP ≤ 55.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (4S)-5-[6-[3-[2-[[2-(1,3-benzothiazol-2-yl)-2-oxoethyl]amino]-2-oxoethyl]phenyl]-1,3-benzothiazol-2-yl]-5-oxo-4-[(2-phenylacetyl)amino]pentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-5-[6-[3-[2-[[2-(1,3-benzothiazol-2-yl)-2-oxoethyl]amino]-2-oxoethyl]phenyl]-1,3-benzothiazol-2-yl]-5-oxo-4-[(2-phenylacetyl)amino]pentanoic acid?
The IUPAC name of (4S)-5-[6-[3-[2-[[2-(1,3-benzothiazol-2-yl)-2-oxoethyl]amino]-2-oxoethyl]phenyl]-1,3-benzothiazol-2-yl]-5-oxo-4-[(2-phenylacetyl)amino]pentanoic acid (CID 155133194) is (4S)-5-[6-[3-[2-[[2-(1,3-benzothiazol-2-yl)-2-oxoethyl]amino]-2-oxoethyl]phenyl]-1,3-benzothiazol-2-yl]-5-oxo-4-[(2-phenylacetyl)amino]pentanoic acid.
What is the SMILES notation for (4S)-5-[6-[3-[2-[[2-(1,3-benzothiazol-2-yl)-2-oxoethyl]amino]-2-oxoethyl]phenyl]-1,3-benzothiazol-2-yl]-5-oxo-4-[(2-phenylacetyl)amino]pentanoic acid?
The canonical SMILES for (4S)-5-[6-[3-[2-[[2-(1,3-benzothiazol-2-yl)-2-oxoethyl]amino]-2-oxoethyl]phenyl]-1,3-benzothiazol-2-yl]-5-oxo-4-[(2-phenylacetyl)amino]pentanoic acid is O=C(O)CC[C@H](NC(=O)Cc1ccccc1)C(=O)c1nc2ccc(-c3cccc(CC(=O)NCC(=O)c4nc5ccccc5s4)c3)cc2s1.
What is the InChIKey of (4S)-5-[6-[3-[2-[[2-(1,3-benzothiazol-2-yl)-2-oxoethyl]amino]-2-oxoethyl]phenyl]-1,3-benzothiazol-2-yl]-5-oxo-4-[(2-phenylacetyl)amino]pentanoic acid?
The InChIKey is IMWXNQXUTGQLBR-NDEPHWFRSA-N. The full InChI is InChI=1S/C37H30N4O6S2/c42-29(36-40-26-11-4-5-12-30(26)48-36)21-38-32(43)19-23-9-6-10-24(17-23)25-13-14-27-31(20-25)49-37(41-27)35(47)28(15-16-34(45)46)39-33(44)18-22-7-2-1-3-8-22/h1-14,17,20,28H,15-16,18-19,21H2,(H,38,43)(H,39,44)(H,45,46)/t28-/m0/s1.
What are the key properties of (4S)-5-[6-[3-[2-[[2-(1,3-benzothiazol-2-yl)-2-oxoethyl]amino]-2-oxoethyl]phenyl]-1,3-benzothiazol-2-yl]-5-oxo-4-[(2-phenylacetyl)amino]pentanoic acid?
(4S)-5-[6-[3-[2-[[2-(1,3-benzothiazol-2-yl)-2-oxoethyl]amino]-2-oxoethyl]phenyl]-1,3-benzothiazol-2-yl]-5-oxo-4-[(2-phenylacetyl)amino]pentanoic acid has a molecular weight of 690.80 g/mol, XLogP of 5.89, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-[6-[3-[2-[[2-(1,3-benzothiazol-2-yl)-2-oxoethyl]amino]-2-oxoethyl]phenyl]-1,3-benzothiazol-2-yl]-5-oxo-4-[(2-phenylacetyl)amino]pentanoic acid is sourced from PubChem (CID 155133194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).