methyl (3S)-3-[(2S)-2-[2-[2-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-benzothiazol-6-yl]acetyl]pyrrolidine-1-carbonyl]-4-methylpentanoate

C39H49N5O8S — CID 58316366

IUPACmethyl (3S)-3-[(2S)-2-[2-[2-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-benzothiazol-6-yl]acetyl]pyrrolidine-1-carbonyl]-4-methylpentanoate
SMILESCOC(=O)C[C@H](C(=O)N1CCC[C@H]1C(=O)Cc1ccc2nc(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)cc3)sc2c1)C(C)C
InChIInChI=1S/C39H49N5O8S/c1-22(2)27(21-33(46)51-5)37(48)43-17-7-9-29(43)31(45)19-24-11-16-28-32(20-24)53-36(41-28)25-12-14-26(15-13-25)40-35(47)30-10-8-18-44(30)38(49)34(23(3)4)42-39(50)52-6/h11-16,20,22-23,27,29-30,34H,7-10,17-19,21H2,1-6H3,(H,40,47)(H,42,50)/t27-,29-,30-,34-/m0/s1
InChIKeyQMQNBCCFTAVLCV-WXJAXAPPSA-N
MW747.92 g/mol
LogP5.21
Rot. Bonds13

About methyl (3S)-3-[(2S)-2-[2-[2-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-benzothiazol-6-yl]acetyl]pyrrolidine-1-carbonyl]-4-methylpentanoate

methyl (3S)-3-[(2S)-2-[2-[2-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-benzothiazol-6-yl]acetyl]pyrrolidine-1-carbonyl]-4-methylpentanoate (PubChem CID 58316366) has the molecular formula C39H49N5O8S and a molecular weight of 747.92 g/mol. Its IUPAC name is methyl (3S)-3-[(2S)-2-[2-[2-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-benzothiazol-6-yl]acetyl]pyrrolidine-1-carbonyl]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[(2S)-2-[2-[2-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-benzothiazol-6-yl]acetyl]pyrrolidine-1-carbonyl]-4-methylpentanoate
PubChem CID58316366
Molecular FormulaC39H49N5O8S
Molecular Weight747.92 g/mol
Exact Mass747.33
IUPAC Namemethyl (3S)-3-[(2S)-2-[2-[2-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-benzothiazol-6-yl]acetyl]pyrrolidine-1-carbonyl]-4-methylpentanoate
SMILESCOC(=O)C[C@H](C(=O)N1CCC[C@H]1C(=O)Cc1ccc2nc(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)cc3)sc2c1)C(C)C
InChIInChI=1S/C39H49N5O8S/c1-22(2)27(21-33(46)51-5)37(48)43-17-7-9-29(43)31(45)19-24-11-16-28-32(20-24)53-36(41-28)25-12-14-26(15-13-25)40-35(47)30-10-8-18-44(30)38(49)34(23(3)4)42-39(50)52-6/h11-16,20,22-23,27,29-30,34H,7-10,17-19,21H2,1-6H3,(H,40,47)(H,42,50)/t27-,29-,30-,34-/m0/s1
InChIKeyQMQNBCCFTAVLCV-WXJAXAPPSA-N
XLogP5.21
TPSA164.31 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.92
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze methyl (3S)-3-[(2S)-2-[2-[2-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-benzothiazol-6-yl]acetyl]pyrrolidine-1-carbonyl]-4-methylpentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3,3-diphenylpropanoyl]pyrrolidine-2-carboxamide
CID 11365611
(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-2-phenylacetyl]pyrrolidine-2-carboxamide
CID 23646588
(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-oxopentan-2-yl]-1-(3,3-diphenylpropanoyl)pyrrolidine-2-carboxamide
CID 23646587
(2S)-N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 11179962
(2S)-N-[(1S)-1-[4-(aminomethyl)cyclohexyl]-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 11192255
(2S)-N-[(2R)-1-(1,3-benzothiazol-2-yl)-6-(methylamino)-1-oxohexan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 11261159
(2S)-N-[(2R)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 11386863
methyl (3S)-4-[(2S)-2-{[(2S)-1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl}pyrrolidin-1-yl]-4-oxo-3-(2-propylpentanamido)butanoate
CID 23644678
(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-oxopentan-2-yl]-1-[(2R)-2-acetamido-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 23646583
acs.jmedchem.1c00409_ST.73
CID 72708467
(2S)-1-(2-amino-2-benzylpropanoyl)-N-[1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
CID 23646585
H-D-aMePhe-Pro-DL-Arg-benzothiazol-2-yl
CID 73346747

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[(2S)-2-[2-[2-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-benzothiazol-6-yl]acetyl]pyrrolidine-1-carbonyl]-4-methylpentanoate?
The IUPAC name of methyl (3S)-3-[(2S)-2-[2-[2-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-benzothiazol-6-yl]acetyl]pyrrolidine-1-carbonyl]-4-methylpentanoate (CID 58316366) is methyl (3S)-3-[(2S)-2-[2-[2-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-benzothiazol-6-yl]acetyl]pyrrolidine-1-carbonyl]-4-methylpentanoate.
What is the SMILES notation for methyl (3S)-3-[(2S)-2-[2-[2-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-benzothiazol-6-yl]acetyl]pyrrolidine-1-carbonyl]-4-methylpentanoate?
The canonical SMILES for methyl (3S)-3-[(2S)-2-[2-[2-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-benzothiazol-6-yl]acetyl]pyrrolidine-1-carbonyl]-4-methylpentanoate is COC(=O)C[C@H](C(=O)N1CCC[C@H]1C(=O)Cc1ccc2nc(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)cc3)sc2c1)C(C)C.
What is the InChIKey of methyl (3S)-3-[(2S)-2-[2-[2-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-benzothiazol-6-yl]acetyl]pyrrolidine-1-carbonyl]-4-methylpentanoate?
The InChIKey is QMQNBCCFTAVLCV-WXJAXAPPSA-N. The full InChI is InChI=1S/C39H49N5O8S/c1-22(2)27(21-33(46)51-5)37(48)43-17-7-9-29(43)31(45)19-24-11-16-28-32(20-24)53-36(41-28)25-12-14-26(15-13-25)40-35(47)30-10-8-18-44(30)38(49)34(23(3)4)42-39(50)52-6/h11-16,20,22-23,27,29-30,34H,7-10,17-19,21H2,1-6H3,(H,40,47)(H,42,50)/t27-,29-,30-,34-/m0/s1.
What are the key properties of methyl (3S)-3-[(2S)-2-[2-[2-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-benzothiazol-6-yl]acetyl]pyrrolidine-1-carbonyl]-4-methylpentanoate?
methyl (3S)-3-[(2S)-2-[2-[2-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-benzothiazol-6-yl]acetyl]pyrrolidine-1-carbonyl]-4-methylpentanoate has a molecular weight of 747.92 g/mol, XLogP of 5.21, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[(2S)-2-[2-[2-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-benzothiazol-6-yl]acetyl]pyrrolidine-1-carbonyl]-4-methylpentanoate is sourced from PubChem (CID 58316366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).