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

C45H57F3N10O10S2 — CID 56933173

IUPAC(4S)-2-[6-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-6-(dimethylamino)hexanoyl]amino]-6-[(2,2,2-trifluoroacetyl)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](CCCCNC(=O)C(F)(F)F)C(=O)Nc1ccc2nc(C3=N[C@@H](C(=O)O)CS3)sc2c1
InChIInChI=1S/C45H57F3N10O10S2/c1-57(2)21-9-7-14-30(53-38(62)33-15-10-22-58(33)41(63)31(18-19-35(49)59)56-44(67)68-24-26-11-4-3-5-12-26)37(61)52-29(13-6-8-20-50-43(66)45(46,47)48)36(60)51-27-16-17-28-34(23-27)70-40(54-28)39-55-32(25-69-39)42(64)65/h3-5,11-12,16-17,23,29-33H,6-10,13-15,18-22,24-25H2,1-2H3,(H2,49,59)(H,50,66)(H,51,60)(H,52,61)(H,53,62)(H,56,67)(H,64,65)/t29-,30-,31-,32+,33-/m0/s1
InChIKeyMFTYRXWSYSWBIG-AGGIAQGOSA-N
MW1019.14 g/mol
LogP3.28
Rot. Bonds25

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

(4S)-2-[6-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-6-(dimethylamino)hexanoyl]amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid (PubChem CID 56933173) has the molecular formula C45H57F3N10O10S2 and a molecular weight of 1019.14 g/mol. Its IUPAC name is (4S)-2-[6-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-6-(dimethylamino)hexanoyl]amino]-6-[(2,2,2-trifluoroacetyl)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)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-6-(dimethylamino)hexanoyl]amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
PubChem CID56933173
Molecular FormulaC45H57F3N10O10S2
Molecular Weight1019.14 g/mol
Exact Mass1018.37
IUPAC Name(4S)-2-[6-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-6-(dimethylamino)hexanoyl]amino]-6-[(2,2,2-trifluoroacetyl)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](CCCCNC(=O)C(F)(F)F)C(=O)Nc1ccc2nc(C3=N[C@@H](C(=O)O)CS3)sc2c1
InChIInChI=1S/C45H57F3N10O10S2/c1-57(2)21-9-7-14-30(53-38(62)33-15-10-22-58(33)41(63)31(18-19-35(49)59)56-44(67)68-24-26-11-4-3-5-12-26)37(61)52-29(13-6-8-20-50-43(66)45(46,47)48)36(60)51-27-16-17-28-34(23-27)70-40(54-28)39-55-32(25-69-39)42(64)65/h3-5,11-12,16-17,23,29-33H,6-10,13-15,18-22,24-25H2,1-2H3,(H2,49,59)(H,50,66)(H,51,60)(H,52,61)(H,53,62)(H,56,67)(H,64,65)/t29-,30-,31-,32+,33-/m0/s1
InChIKeyMFTYRXWSYSWBIG-AGGIAQGOSA-N
XLogP3.28
TPSA283.92 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds25
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001019.14
LogP ≤ 53.28
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)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-6-(dimethylamino)hexanoyl]amino]-6-[(2,2,2-trifluoroacetyl)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)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-6-(dimethylamino)hexanoyl]amino]-6-[(2,2,2-trifluoroacetyl)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)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-6-(dimethylamino)hexanoyl]amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid (CID 56933173) is (4S)-2-[6-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-6-(dimethylamino)hexanoyl]amino]-6-[(2,2,2-trifluoroacetyl)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)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-6-(dimethylamino)hexanoyl]amino]-6-[(2,2,2-trifluoroacetyl)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)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-6-(dimethylamino)hexanoyl]amino]-6-[(2,2,2-trifluoroacetyl)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](CCCCNC(=O)C(F)(F)F)C(=O)Nc1ccc2nc(C3=N[C@@H](C(=O)O)CS3)sc2c1.
What is the InChIKey of (4S)-2-[6-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-6-(dimethylamino)hexanoyl]amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
The InChIKey is MFTYRXWSYSWBIG-AGGIAQGOSA-N. The full InChI is InChI=1S/C45H57F3N10O10S2/c1-57(2)21-9-7-14-30(53-38(62)33-15-10-22-58(33)41(63)31(18-19-35(49)59)56-44(67)68-24-26-11-4-3-5-12-26)37(61)52-29(13-6-8-20-50-43(66)45(46,47)48)36(60)51-27-16-17-28-34(23-27)70-40(54-28)39-55-32(25-69-39)42(64)65/h3-5,11-12,16-17,23,29-33H,6-10,13-15,18-22,24-25H2,1-2H3,(H2,49,59)(H,50,66)(H,51,60)(H,52,61)(H,53,62)(H,56,67)(H,64,65)/t29-,30-,31-,32+,33-/m0/s1.
What are the key properties of (4S)-2-[6-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-6-(dimethylamino)hexanoyl]amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
(4S)-2-[6-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-6-(dimethylamino)hexanoyl]amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid has a molecular weight of 1019.14 g/mol, XLogP of 3.28, 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)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-6-(dimethylamino)hexanoyl]amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 56933173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).