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

C39H54N8O7S2 — CID 56933190

IUPAC(4S)-2-[6-[[(2S)-6-amino-2-[[(2S)-6-(dimethylamino)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCCCN(C)C)C(=O)N[C@@H](CCCCN)C(=O)Nc1ccc2nc(C3=N[C@@H](C(=O)O)CS3)sc2c1
InChIInChI=1S/C39H54N8O7S2/c1-24(2)20-30(46-39(53)54-22-25-12-6-5-7-13-25)35(50)43-29(15-9-11-19-47(3)4)34(49)42-28(14-8-10-18-40)33(48)41-26-16-17-27-32(21-26)56-37(44-27)36-45-31(23-55-36)38(51)52/h5-7,12-13,16-17,21,24,28-31H,8-11,14-15,18-20,22-23,40H2,1-4H3,(H,41,48)(H,42,49)(H,43,50)(H,46,53)(H,51,52)/t28-,29-,30-,31+/m0/s1
InChIKeyJPZLZEHVGOJMMU-XHPANXIASA-N
MW811.04 g/mol
LogP4.35
Rot. Bonds22

About (4S)-2-[6-[[(2S)-6-amino-2-[[(2S)-6-(dimethylamino)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]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)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid (PubChem CID 56933190) has the molecular formula C39H54N8O7S2 and a molecular weight of 811.04 g/mol. Its IUPAC name is (4S)-2-[6-[[(2S)-6-amino-2-[[(2S)-6-(dimethylamino)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]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)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
PubChem CID56933190
Molecular FormulaC39H54N8O7S2
Molecular Weight811.04 g/mol
Exact Mass810.36
IUPAC Name(4S)-2-[6-[[(2S)-6-amino-2-[[(2S)-6-(dimethylamino)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCCCN(C)C)C(=O)N[C@@H](CCCCN)C(=O)Nc1ccc2nc(C3=N[C@@H](C(=O)O)CS3)sc2c1
InChIInChI=1S/C39H54N8O7S2/c1-24(2)20-30(46-39(53)54-22-25-12-6-5-7-13-25)35(50)43-29(15-9-11-19-47(3)4)34(49)42-28(14-8-10-18-40)33(48)41-26-16-17-27-32(21-26)56-37(44-27)36-45-31(23-55-36)38(51)52/h5-7,12-13,16-17,21,24,28-31H,8-11,14-15,18-20,22-23,40H2,1-4H3,(H,41,48)(H,42,49)(H,43,50)(H,46,53)(H,51,52)/t28-,29-,30-,31+/m0/s1
InChIKeyJPZLZEHVGOJMMU-XHPANXIASA-N
XLogP4.35
TPSA217.44 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500811.04
LogP ≤ 54.35
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]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)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]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)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid (CID 56933190) is (4S)-2-[6-[[(2S)-6-amino-2-[[(2S)-6-(dimethylamino)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]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)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]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)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid is CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCCCN(C)C)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)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
The InChIKey is JPZLZEHVGOJMMU-XHPANXIASA-N. The full InChI is InChI=1S/C39H54N8O7S2/c1-24(2)20-30(46-39(53)54-22-25-12-6-5-7-13-25)35(50)43-29(15-9-11-19-47(3)4)34(49)42-28(14-8-10-18-40)33(48)41-26-16-17-27-32(21-26)56-37(44-27)36-45-31(23-55-36)38(51)52/h5-7,12-13,16-17,21,24,28-31H,8-11,14-15,18-20,22-23,40H2,1-4H3,(H,41,48)(H,42,49)(H,43,50)(H,46,53)(H,51,52)/t28-,29-,30-,31+/m0/s1.
What are the key properties of (4S)-2-[6-[[(2S)-6-amino-2-[[(2S)-6-(dimethylamino)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]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)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid has a molecular weight of 811.04 g/mol, XLogP of 4.35, 22 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-[6-[[(2S)-6-amino-2-[[(2S)-6-(dimethylamino)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 56933190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).