(4S)-2-[6-[[(2S)-6-acetamido-2-[[(2S)-6-(dimethylamino)-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]hexanoyl]amino]hexanoyl]amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid

C40H52N8O8S2 — CID 56933243

IUPAC(4S)-2-[6-[[(2S)-6-acetamido-2-[[(2S)-6-(dimethylamino)-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]hexanoyl]amino]hexanoyl]amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
SMILESCC(=O)NCCCC[C@H](NC(=O)[C@H](CCCCN(C)C)NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C(=O)Nc1ccc2nc(C3=N[C@@H](C(=O)O)CS3)sc2c1
InChIInChI=1S/C40H52N8O8S2/c1-25(49)41-19-9-7-14-29(34(50)42-27-17-18-28-33(22-27)58-38(45-28)37-46-31(24-57-37)39(53)54)43-35(51)30(15-8-10-20-47(2)3)44-36(52)32-16-11-21-48(32)40(55)56-23-26-12-5-4-6-13-26/h4-6,12-13,17-18,22,29-32H,7-11,14-16,19-21,23-24H2,1-3H3,(H,41,49)(H,42,50)(H,43,51)(H,44,52)(H,53,54)/t29-,30-,31+,32-/m0/s1
InChIKeyNRQGFCKNYXGSGL-IHZBLBIESA-N
MW837.04 g/mol
LogP3.99
Rot. Bonds20

About (4S)-2-[6-[[(2S)-6-acetamido-2-[[(2S)-6-(dimethylamino)-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]hexanoyl]amino]hexanoyl]amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid

(4S)-2-[6-[[(2S)-6-acetamido-2-[[(2S)-6-(dimethylamino)-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]hexanoyl]amino]hexanoyl]amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid (PubChem CID 56933243) has the molecular formula C40H52N8O8S2 and a molecular weight of 837.04 g/mol. Its IUPAC name is (4S)-2-[6-[[(2S)-6-acetamido-2-[[(2S)-6-(dimethylamino)-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]hexanoyl]amino]hexanoyl]amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name(4S)-2-[6-[[(2S)-6-acetamido-2-[[(2S)-6-(dimethylamino)-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]hexanoyl]amino]hexanoyl]amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
PubChem CID56933243
Molecular FormulaC40H52N8O8S2
Molecular Weight837.04 g/mol
Exact Mass836.33
IUPAC Name(4S)-2-[6-[[(2S)-6-acetamido-2-[[(2S)-6-(dimethylamino)-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]hexanoyl]amino]hexanoyl]amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
SMILESCC(=O)NCCCC[C@H](NC(=O)[C@H](CCCCN(C)C)NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C(=O)Nc1ccc2nc(C3=N[C@@H](C(=O)O)CS3)sc2c1
InChIInChI=1S/C40H52N8O8S2/c1-25(49)41-19-9-7-14-29(34(50)42-27-17-18-28-33(22-27)58-38(45-28)37-46-31(24-57-37)39(53)54)43-35(51)30(15-8-10-20-47(2)3)44-36(52)32-16-11-21-48(32)40(55)56-23-26-12-5-4-6-13-26/h4-6,12-13,17-18,22,29-32H,7-11,14-16,19-21,23-24H2,1-3H3,(H,41,49)(H,42,50)(H,43,51)(H,44,52)(H,53,54)/t29-,30-,31+,32-/m0/s1
InChIKeyNRQGFCKNYXGSGL-IHZBLBIESA-N
XLogP3.99
TPSA211.73 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.04
LogP ≤ 53.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (4S)-2-[6-[[(2S)-6-acetamido-2-[[(2S)-6-(dimethylamino)-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]hexanoyl]amino]hexanoyl]amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-2-[6-[[(2S)-6-acetamido-2-[[(2S)-6-(dimethylamino)-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]hexanoyl]amino]hexanoyl]amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
The IUPAC name of (4S)-2-[6-[[(2S)-6-acetamido-2-[[(2S)-6-(dimethylamino)-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]hexanoyl]amino]hexanoyl]amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid (CID 56933243) is (4S)-2-[6-[[(2S)-6-acetamido-2-[[(2S)-6-(dimethylamino)-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]hexanoyl]amino]hexanoyl]amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for (4S)-2-[6-[[(2S)-6-acetamido-2-[[(2S)-6-(dimethylamino)-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]hexanoyl]amino]hexanoyl]amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for (4S)-2-[6-[[(2S)-6-acetamido-2-[[(2S)-6-(dimethylamino)-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]hexanoyl]amino]hexanoyl]amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid is CC(=O)NCCCC[C@H](NC(=O)[C@H](CCCCN(C)C)NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C(=O)Nc1ccc2nc(C3=N[C@@H](C(=O)O)CS3)sc2c1.
What is the InChIKey of (4S)-2-[6-[[(2S)-6-acetamido-2-[[(2S)-6-(dimethylamino)-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]hexanoyl]amino]hexanoyl]amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
The InChIKey is NRQGFCKNYXGSGL-IHZBLBIESA-N. The full InChI is InChI=1S/C40H52N8O8S2/c1-25(49)41-19-9-7-14-29(34(50)42-27-17-18-28-33(22-27)58-38(45-28)37-46-31(24-57-37)39(53)54)43-35(51)30(15-8-10-20-47(2)3)44-36(52)32-16-11-21-48(32)40(55)56-23-26-12-5-4-6-13-26/h4-6,12-13,17-18,22,29-32H,7-11,14-16,19-21,23-24H2,1-3H3,(H,41,49)(H,42,50)(H,43,51)(H,44,52)(H,53,54)/t29-,30-,31+,32-/m0/s1.
What are the key properties of (4S)-2-[6-[[(2S)-6-acetamido-2-[[(2S)-6-(dimethylamino)-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]hexanoyl]amino]hexanoyl]amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
(4S)-2-[6-[[(2S)-6-acetamido-2-[[(2S)-6-(dimethylamino)-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]hexanoyl]amino]hexanoyl]amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid has a molecular weight of 837.04 g/mol, XLogP of 3.99, 20 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-[6-[[(2S)-6-acetamido-2-[[(2S)-6-(dimethylamino)-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]hexanoyl]amino]hexanoyl]amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 56933243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).