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

C41H52N10O8S2 — CID 56933209

IUPAC(4S)-2-[6-[[(2S)-6-acetamido-2-[[(2S)-6-(dimethylamino)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]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](Cc1cnc[nH]1)NC(=O)OCc1ccccc1)C(=O)Nc1ccc2nc(C3=N[C@@H](C(=O)O)CS3)sc2c1
InChIInChI=1S/C41H52N10O8S2/c1-25(52)43-17-9-7-13-30(35(53)45-27-15-16-29-34(20-27)61-39(48-29)38-49-33(23-60-38)40(56)57)46-36(54)31(14-8-10-18-51(2)3)47-37(55)32(19-28-21-42-24-44-28)50-41(58)59-22-26-11-5-4-6-12-26/h4-6,11-12,15-16,20-21,24,30-33H,7-10,13-14,17-19,22-23H2,1-3H3,(H,42,44)(H,43,52)(H,45,53)(H,46,54)(H,47,55)(H,50,58)(H,56,57)/t30-,31-,32-,33+/m0/s1
InChIKeyOQXHXQMQVDRRRA-ZWDYZTTJSA-N
MW877.06 g/mol
LogP3.45
Rot. Bonds23

About (4S)-2-[6-[[(2S)-6-acetamido-2-[[(2S)-6-(dimethylamino)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]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)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoyl]amino]hexanoyl]amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid (PubChem CID 56933209) has the molecular formula C41H52N10O8S2 and a molecular weight of 877.06 g/mol. Its IUPAC name is (4S)-2-[6-[[(2S)-6-acetamido-2-[[(2S)-6-(dimethylamino)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]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)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoyl]amino]hexanoyl]amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
PubChem CID56933209
Molecular FormulaC41H52N10O8S2
Molecular Weight877.06 g/mol
Exact Mass876.34
IUPAC Name(4S)-2-[6-[[(2S)-6-acetamido-2-[[(2S)-6-(dimethylamino)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]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](Cc1cnc[nH]1)NC(=O)OCc1ccccc1)C(=O)Nc1ccc2nc(C3=N[C@@H](C(=O)O)CS3)sc2c1
InChIInChI=1S/C41H52N10O8S2/c1-25(52)43-17-9-7-13-30(35(53)45-27-15-16-29-34(20-27)61-39(48-29)38-49-33(23-60-38)40(56)57)46-36(54)31(14-8-10-18-51(2)3)47-37(55)32(19-28-21-42-24-44-28)50-41(58)59-22-26-11-5-4-6-12-26/h4-6,11-12,15-16,20-21,24,30-33H,7-10,13-14,17-19,22-23H2,1-3H3,(H,42,44)(H,43,52)(H,45,53)(H,46,54)(H,47,55)(H,50,58)(H,56,57)/t30-,31-,32-,33+/m0/s1
InChIKeyOQXHXQMQVDRRRA-ZWDYZTTJSA-N
XLogP3.45
TPSA249.20 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds23
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500877.06
LogP ≤ 53.45
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

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)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]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)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]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)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoyl]amino]hexanoyl]amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid (CID 56933209) is (4S)-2-[6-[[(2S)-6-acetamido-2-[[(2S)-6-(dimethylamino)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]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)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]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)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]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](Cc1cnc[nH]1)NC(=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)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoyl]amino]hexanoyl]amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
The InChIKey is OQXHXQMQVDRRRA-ZWDYZTTJSA-N. The full InChI is InChI=1S/C41H52N10O8S2/c1-25(52)43-17-9-7-13-30(35(53)45-27-15-16-29-34(20-27)61-39(48-29)38-49-33(23-60-38)40(56)57)46-36(54)31(14-8-10-18-51(2)3)47-37(55)32(19-28-21-42-24-44-28)50-41(58)59-22-26-11-5-4-6-12-26/h4-6,11-12,15-16,20-21,24,30-33H,7-10,13-14,17-19,22-23H2,1-3H3,(H,42,44)(H,43,52)(H,45,53)(H,46,54)(H,47,55)(H,50,58)(H,56,57)/t30-,31-,32-,33+/m0/s1.
What are the key properties of (4S)-2-[6-[[(2S)-6-acetamido-2-[[(2S)-6-(dimethylamino)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]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)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoyl]amino]hexanoyl]amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid has a molecular weight of 877.06 g/mol, XLogP of 3.45, 23 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-[6-[[(2S)-6-acetamido-2-[[(2S)-6-(dimethylamino)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoyl]amino]hexanoyl]amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 56933209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).