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

C38H50N8O7S2 — CID 56933102

IUPAC(4S)-2-[6-[[(2S)-6-amino-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
SMILESCN(C)CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)Nc1ccc2nc(C3=N[C@@H](C(=O)O)CS3)sc2c1
InChIInChI=1S/C38H50N8O7S2/c1-45(2)19-9-7-14-28(42-34(49)30-15-10-20-46(30)38(52)53-22-24-11-4-3-5-12-24)33(48)41-27(13-6-8-18-39)32(47)40-25-16-17-26-31(21-25)55-36(43-26)35-44-29(23-54-35)37(50)51/h3-5,11-12,16-17,21,27-30H,6-10,13-15,18-20,22-23,39H2,1-2H3,(H,40,47)(H,41,48)(H,42,49)(H,50,51)/t27-,28-,29+,30-/m0/s1
InChIKeyPZKMLVPMGMTSAV-ZXYZSCNASA-N
MW795.00 g/mol
LogP3.81
Rot. Bonds19

About (4S)-2-[6-[[(2S)-6-amino-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-amino-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 56933102) has the molecular formula C38H50N8O7S2 and a molecular weight of 795.00 g/mol. Its IUPAC name is (4S)-2-[6-[[(2S)-6-amino-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-amino-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 CID56933102
Molecular FormulaC38H50N8O7S2
Molecular Weight795.00 g/mol
Exact Mass794.32
IUPAC Name(4S)-2-[6-[[(2S)-6-amino-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
SMILESCN(C)CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)Nc1ccc2nc(C3=N[C@@H](C(=O)O)CS3)sc2c1
InChIInChI=1S/C38H50N8O7S2/c1-45(2)19-9-7-14-28(42-34(49)30-15-10-20-46(30)38(52)53-22-24-11-4-3-5-12-24)33(48)41-27(13-6-8-18-39)32(47)40-25-16-17-26-31(21-25)55-36(43-26)35-44-29(23-54-35)37(50)51/h3-5,11-12,16-17,21,27-30H,6-10,13-15,18-20,22-23,39H2,1-2H3,(H,40,47)(H,41,48)(H,42,49)(H,50,51)/t27-,28-,29+,30-/m0/s1
InChIKeyPZKMLVPMGMTSAV-ZXYZSCNASA-N
XLogP3.81
TPSA208.65 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.00
LogP ≤ 53.81
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-amino-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-amino-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-amino-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 56933102) is (4S)-2-[6-[[(2S)-6-amino-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-amino-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-amino-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 CN(C)CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=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)-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 PZKMLVPMGMTSAV-ZXYZSCNASA-N. The full InChI is InChI=1S/C38H50N8O7S2/c1-45(2)19-9-7-14-28(42-34(49)30-15-10-20-46(30)38(52)53-22-24-11-4-3-5-12-24)33(48)41-27(13-6-8-18-39)32(47)40-25-16-17-26-31(21-25)55-36(43-26)35-44-29(23-54-35)37(50)51/h3-5,11-12,16-17,21,27-30H,6-10,13-15,18-20,22-23,39H2,1-2H3,(H,40,47)(H,41,48)(H,42,49)(H,50,51)/t27-,28-,29+,30-/m0/s1.
What are the key properties of (4S)-2-[6-[[(2S)-6-amino-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-amino-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 795.00 g/mol, XLogP of 3.81, 19 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-amino-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 56933102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).