(4S)-2-[6-[[(2S)-6-acetamido-2-[[(2S)-6-(dimethylamino)-2-[(3S)-5-methyl-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]hexanoyl]amino]hexanoyl]amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid

C40H52N8O8S2 — CID 66695300

IUPAC(4S)-2-[6-[[(2S)-6-acetamido-2-[[(2S)-6-(dimethylamino)-2-[(3S)-5-methyl-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]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(CCCCN(C)C)N1C(=O)[C@@H](NC(=O)OCc2ccccc2)CC1C)C(=O)Nc1ccc2nc(C3=N[C@@H](C(=O)O)CS3)sc2c1
InChIInChI=1S/C40H52N8O8S2/c1-24-20-30(46-40(55)56-22-26-12-6-5-7-13-26)38(52)48(24)32(15-9-11-19-47(3)4)35(51)43-29(14-8-10-18-41-25(2)49)34(50)42-27-16-17-28-33(21-27)58-37(44-28)36-45-31(23-57-36)39(53)54/h5-7,12-13,16-17,21,24,29-32H,8-11,14-15,18-20,22-23H2,1-4H3,(H,41,49)(H,42,50)(H,43,51)(H,46,55)(H,53,54)/t24?,29-,30-,31+,32?/m0/s1
InChIKeyKKKAWCDTUQESRW-FHCAAFDMSA-N
MW837.04 g/mol
LogP3.99
Rot. Bonds20

About (4S)-2-[6-[[(2S)-6-acetamido-2-[[(2S)-6-(dimethylamino)-2-[(3S)-5-methyl-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]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-[(3S)-5-methyl-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]hexanoyl]amino]hexanoyl]amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid (PubChem CID 66695300) 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-[(3S)-5-methyl-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]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-[(3S)-5-methyl-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]hexanoyl]amino]hexanoyl]amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
PubChem CID66695300
Molecular FormulaC40H52N8O8S2
Molecular Weight837.04 g/mol
Exact Mass836.33
IUPAC Name(4S)-2-[6-[[(2S)-6-acetamido-2-[[(2S)-6-(dimethylamino)-2-[(3S)-5-methyl-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]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(CCCCN(C)C)N1C(=O)[C@@H](NC(=O)OCc2ccccc2)CC1C)C(=O)Nc1ccc2nc(C3=N[C@@H](C(=O)O)CS3)sc2c1
InChIInChI=1S/C40H52N8O8S2/c1-24-20-30(46-40(55)56-22-26-12-6-5-7-13-26)38(52)48(24)32(15-9-11-19-47(3)4)35(51)43-29(14-8-10-18-41-25(2)49)34(50)42-27-16-17-28-33(21-27)58-37(44-28)36-45-31(23-57-36)39(53)54/h5-7,12-13,16-17,21,24,29-32H,8-11,14-15,18-20,22-23H2,1-4H3,(H,41,49)(H,42,50)(H,43,51)(H,46,55)(H,53,54)/t24?,29-,30-,31+,32?/m0/s1
InChIKeyKKKAWCDTUQESRW-FHCAAFDMSA-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-[(3S)-5-methyl-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]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-[(3S)-5-methyl-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]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-[(3S)-5-methyl-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]hexanoyl]amino]hexanoyl]amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid (CID 66695300) is (4S)-2-[6-[[(2S)-6-acetamido-2-[[(2S)-6-(dimethylamino)-2-[(3S)-5-methyl-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]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-[(3S)-5-methyl-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]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-[(3S)-5-methyl-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]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(CCCCN(C)C)N1C(=O)[C@@H](NC(=O)OCc2ccccc2)CC1C)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-[(3S)-5-methyl-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]hexanoyl]amino]hexanoyl]amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
The InChIKey is KKKAWCDTUQESRW-FHCAAFDMSA-N. The full InChI is InChI=1S/C40H52N8O8S2/c1-24-20-30(46-40(55)56-22-26-12-6-5-7-13-26)38(52)48(24)32(15-9-11-19-47(3)4)35(51)43-29(14-8-10-18-41-25(2)49)34(50)42-27-16-17-28-33(21-27)58-37(44-28)36-45-31(23-57-36)39(53)54/h5-7,12-13,16-17,21,24,29-32H,8-11,14-15,18-20,22-23H2,1-4H3,(H,41,49)(H,42,50)(H,43,51)(H,46,55)(H,53,54)/t24?,29-,30-,31+,32?/m0/s1.
What are the key properties of (4S)-2-[6-[[(2S)-6-acetamido-2-[[(2S)-6-(dimethylamino)-2-[(3S)-5-methyl-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]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-[(3S)-5-methyl-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]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-[(3S)-5-methyl-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]hexanoyl]amino]hexanoyl]amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 66695300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).