(4S)-2-[6-[[(2S)-6-amino-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

C39H50N10O7S2 — CID 56933130

IUPAC(4S)-2-[6-[[(2S)-6-amino-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
SMILESCN(C)CCCC[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)Nc1ccc2nc(C3=N[C@@H](C(=O)O)CS3)sc2c1
InChIInChI=1S/C39H50N10O7S2/c1-49(2)17-9-7-13-29(45-35(52)30(18-26-20-41-23-42-26)48-39(55)56-21-24-10-4-3-5-11-24)34(51)44-28(12-6-8-16-40)33(50)43-25-14-15-27-32(19-25)58-37(46-27)36-47-31(22-57-36)38(53)54/h3-5,10-11,14-15,19-20,23,28-31H,6-9,12-13,16-18,21-22,40H2,1-2H3,(H,41,42)(H,43,50)(H,44,51)(H,45,52)(H,48,55)(H,53,54)/t28-,29-,30-,31+/m0/s1
InChIKeyPDBIZUHMDRTOMQ-XHPANXIASA-N
MW835.03 g/mol
LogP3.27
Rot. Bonds22

About (4S)-2-[6-[[(2S)-6-amino-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-amino-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 56933130) has the molecular formula C39H50N10O7S2 and a molecular weight of 835.03 g/mol. Its IUPAC name is (4S)-2-[6-[[(2S)-6-amino-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-amino-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 CID56933130
Molecular FormulaC39H50N10O7S2
Molecular Weight835.03 g/mol
Exact Mass834.33
IUPAC Name(4S)-2-[6-[[(2S)-6-amino-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
SMILESCN(C)CCCC[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)Nc1ccc2nc(C3=N[C@@H](C(=O)O)CS3)sc2c1
InChIInChI=1S/C39H50N10O7S2/c1-49(2)17-9-7-13-29(45-35(52)30(18-26-20-41-23-42-26)48-39(55)56-21-24-10-4-3-5-11-24)34(51)44-28(12-6-8-16-40)33(50)43-25-14-15-27-32(19-25)58-37(46-27)36-47-31(22-57-36)38(53)54/h3-5,10-11,14-15,19-20,23,28-31H,6-9,12-13,16-18,21-22,40H2,1-2H3,(H,41,42)(H,43,50)(H,44,51)(H,45,52)(H,48,55)(H,53,54)/t28-,29-,30-,31+/m0/s1
InChIKeyPDBIZUHMDRTOMQ-XHPANXIASA-N
XLogP3.27
TPSA246.12 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds22
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500835.03
LogP ≤ 53.27
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-amino-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-amino-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-amino-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 56933130) is (4S)-2-[6-[[(2S)-6-amino-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-amino-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-amino-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 CN(C)CCCC[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)Nc1ccc2nc(C3=N[C@@H](C(=O)O)CS3)sc2c1.
What is the InChIKey of (4S)-2-[6-[[(2S)-6-amino-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 PDBIZUHMDRTOMQ-XHPANXIASA-N. The full InChI is InChI=1S/C39H50N10O7S2/c1-49(2)17-9-7-13-29(45-35(52)30(18-26-20-41-23-42-26)48-39(55)56-21-24-10-4-3-5-11-24)34(51)44-28(12-6-8-16-40)33(50)43-25-14-15-27-32(19-25)58-37(46-27)36-47-31(22-57-36)38(53)54/h3-5,10-11,14-15,19-20,23,28-31H,6-9,12-13,16-18,21-22,40H2,1-2H3,(H,41,42)(H,43,50)(H,44,51)(H,45,52)(H,48,55)(H,53,54)/t28-,29-,30-,31+/m0/s1.
What are the key properties of (4S)-2-[6-[[(2S)-6-amino-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-amino-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 835.03 g/mol, XLogP of 3.27, 22 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-amino-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 56933130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).