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

C43H58N10O9S2 — CID 56933375

IUPAC(4S)-2-[6-[[(2S)-6-amino-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
SMILESCN(C)CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(N)=O)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)Nc1ccc2nc(C3=N[C@@H](C(=O)O)CS3)sc2c1
InChIInChI=1S/C43H58N10O9S2/c1-52(2)21-9-7-14-30(48-38(57)33-15-10-22-53(33)41(58)31(18-19-35(45)54)51-43(61)62-24-26-11-4-3-5-12-26)37(56)47-29(13-6-8-20-44)36(55)46-27-16-17-28-34(23-27)64-40(49-28)39-50-32(25-63-39)42(59)60/h3-5,11-12,16-17,23,29-33H,6-10,13-15,18-22,24-25,44H2,1-2H3,(H2,45,54)(H,46,55)(H,47,56)(H,48,57)(H,51,61)(H,59,60)/t29-,30-,31-,32+,33-/m0/s1
InChIKeyCBGZMTMVPMOUMQ-AGGIAQGOSA-N
MW923.13 g/mol
LogP2.56
Rot. Bonds24

About (4S)-2-[6-[[(2S)-6-amino-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-amino-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 56933375) has the molecular formula C43H58N10O9S2 and a molecular weight of 923.13 g/mol. Its IUPAC name is (4S)-2-[6-[[(2S)-6-amino-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-amino-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 CID56933375
Molecular FormulaC43H58N10O9S2
Molecular Weight923.13 g/mol
Exact Mass922.38
IUPAC Name(4S)-2-[6-[[(2S)-6-amino-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
SMILESCN(C)CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(N)=O)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)Nc1ccc2nc(C3=N[C@@H](C(=O)O)CS3)sc2c1
InChIInChI=1S/C43H58N10O9S2/c1-52(2)21-9-7-14-30(48-38(57)33-15-10-22-53(33)41(58)31(18-19-35(45)54)51-43(61)62-24-26-11-4-3-5-12-26)37(56)47-29(13-6-8-20-44)36(55)46-27-16-17-28-34(23-27)64-40(49-28)39-50-32(25-63-39)42(59)60/h3-5,11-12,16-17,23,29-33H,6-10,13-15,18-22,24-25,44H2,1-2H3,(H2,45,54)(H,46,55)(H,47,56)(H,48,57)(H,51,61)(H,59,60)/t29-,30-,31-,32+,33-/m0/s1
InChIKeyCBGZMTMVPMOUMQ-AGGIAQGOSA-N
XLogP2.56
TPSA280.84 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds24
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500923.13
LogP ≤ 52.56
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-amino-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-amino-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-amino-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 56933375) is (4S)-2-[6-[[(2S)-6-amino-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-amino-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-amino-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 CN(C)CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(N)=O)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)-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 CBGZMTMVPMOUMQ-AGGIAQGOSA-N. The full InChI is InChI=1S/C43H58N10O9S2/c1-52(2)21-9-7-14-30(48-38(57)33-15-10-22-53(33)41(58)31(18-19-35(45)54)51-43(61)62-24-26-11-4-3-5-12-26)37(56)47-29(13-6-8-20-44)36(55)46-27-16-17-28-34(23-27)64-40(49-28)39-50-32(25-63-39)42(59)60/h3-5,11-12,16-17,23,29-33H,6-10,13-15,18-22,24-25,44H2,1-2H3,(H2,45,54)(H,46,55)(H,47,56)(H,48,57)(H,51,61)(H,59,60)/t29-,30-,31-,32+,33-/m0/s1.
What are the key properties of (4S)-2-[6-[[(2S)-6-amino-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-amino-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 923.13 g/mol, XLogP of 2.56, 24 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-amino-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 56933375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).