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

C45H60N10O10S2 — CID 56933172

IUPAC(4S)-2-[6-[[(2S)-6-acetamido-2-[[(2S)-2-[[(2S)-1-[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-6-(dimethylamino)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]1CCCN1C(=O)[C@H](CCC(N)=O)NC(=O)OCc1ccccc1)C(=O)Nc1ccc2nc(C3=N[C@@H](C(=O)O)CS3)sc2c1
InChIInChI=1S/C45H60N10O10S2/c1-27(56)47-21-9-7-14-31(38(58)48-29-17-18-30-36(24-29)67-42(51-30)41-52-34(26-66-41)44(62)63)49-39(59)32(15-8-10-22-54(2)3)50-40(60)35-16-11-23-55(35)43(61)33(19-20-37(46)57)53-45(64)65-25-28-12-5-4-6-13-28/h4-6,12-13,17-18,24,31-35H,7-11,14-16,19-23,25-26H2,1-3H3,(H2,46,57)(H,47,56)(H,48,58)(H,49,59)(H,50,60)(H,53,64)(H,62,63)/t31-,32-,33-,34+,35-/m0/s1
InChIKeyDZRATRMGLUZRTP-ISWDJSIVSA-N
MW965.17 g/mol
LogP2.74
Rot. Bonds25

About (4S)-2-[6-[[(2S)-6-acetamido-2-[[(2S)-2-[[(2S)-1-[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-6-(dimethylamino)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)-2-[[(2S)-1-[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-6-(dimethylamino)hexanoyl]amino]hexanoyl]amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid (PubChem CID 56933172) has the molecular formula C45H60N10O10S2 and a molecular weight of 965.17 g/mol. Its IUPAC name is (4S)-2-[6-[[(2S)-6-acetamido-2-[[(2S)-2-[[(2S)-1-[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-6-(dimethylamino)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)-2-[[(2S)-1-[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-6-(dimethylamino)hexanoyl]amino]hexanoyl]amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
PubChem CID56933172
Molecular FormulaC45H60N10O10S2
Molecular Weight965.17 g/mol
Exact Mass964.39
IUPAC Name(4S)-2-[6-[[(2S)-6-acetamido-2-[[(2S)-2-[[(2S)-1-[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-6-(dimethylamino)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]1CCCN1C(=O)[C@H](CCC(N)=O)NC(=O)OCc1ccccc1)C(=O)Nc1ccc2nc(C3=N[C@@H](C(=O)O)CS3)sc2c1
InChIInChI=1S/C45H60N10O10S2/c1-27(56)47-21-9-7-14-31(38(58)48-29-17-18-30-36(24-29)67-42(51-30)41-52-34(26-66-41)44(62)63)49-39(59)32(15-8-10-22-54(2)3)50-40(60)35-16-11-23-55(35)43(61)33(19-20-37(46)57)53-45(64)65-25-28-12-5-4-6-13-28/h4-6,12-13,17-18,24,31-35H,7-11,14-16,19-23,25-26H2,1-3H3,(H2,46,57)(H,47,56)(H,48,58)(H,49,59)(H,50,60)(H,53,64)(H,62,63)/t31-,32-,33-,34+,35-/m0/s1
InChIKeyDZRATRMGLUZRTP-ISWDJSIVSA-N
XLogP2.74
TPSA283.92 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds25
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500965.17
LogP ≤ 52.74
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (4S)-2-[6-[[(2S)-6-acetamido-2-[[(2S)-2-[[(2S)-1-[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-6-(dimethylamino)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)-2-[[(2S)-1-[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-6-(dimethylamino)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)-2-[[(2S)-1-[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-6-(dimethylamino)hexanoyl]amino]hexanoyl]amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid (CID 56933172) is (4S)-2-[6-[[(2S)-6-acetamido-2-[[(2S)-2-[[(2S)-1-[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-6-(dimethylamino)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)-2-[[(2S)-1-[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-6-(dimethylamino)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)-2-[[(2S)-1-[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-6-(dimethylamino)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]1CCCN1C(=O)[C@H](CCC(N)=O)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)-2-[[(2S)-1-[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-6-(dimethylamino)hexanoyl]amino]hexanoyl]amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
The InChIKey is DZRATRMGLUZRTP-ISWDJSIVSA-N. The full InChI is InChI=1S/C45H60N10O10S2/c1-27(56)47-21-9-7-14-31(38(58)48-29-17-18-30-36(24-29)67-42(51-30)41-52-34(26-66-41)44(62)63)49-39(59)32(15-8-10-22-54(2)3)50-40(60)35-16-11-23-55(35)43(61)33(19-20-37(46)57)53-45(64)65-25-28-12-5-4-6-13-28/h4-6,12-13,17-18,24,31-35H,7-11,14-16,19-23,25-26H2,1-3H3,(H2,46,57)(H,47,56)(H,48,58)(H,49,59)(H,50,60)(H,53,64)(H,62,63)/t31-,32-,33-,34+,35-/m0/s1.
What are the key properties of (4S)-2-[6-[[(2S)-6-acetamido-2-[[(2S)-2-[[(2S)-1-[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-6-(dimethylamino)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)-2-[[(2S)-1-[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-6-(dimethylamino)hexanoyl]amino]hexanoyl]amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid has a molecular weight of 965.17 g/mol, XLogP of 2.74, 25 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-[6-[[(2S)-6-acetamido-2-[[(2S)-2-[[(2S)-1-[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-6-(dimethylamino)hexanoyl]amino]hexanoyl]amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 56933172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).