(2S)-N-[(1R)-1-(4-aminocyclohexyl)-3-(1,3-benzothiazol-2-yl)-3-oxopropyl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide

C31H39N5O3S — CID 11489877

IUPAC(2S)-N-[(1R)-1-(4-aminocyclohexyl)-3-(1,3-benzothiazol-2-yl)-3-oxopropyl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
SMILESCN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](CC(=O)c1nc2ccccc2s1)C1CCC(N)CC1
InChIInChI=1S/C31H39N5O3S/c1-33-25(18-20-8-3-2-4-9-20)31(39)36-17-7-11-26(36)29(38)34-24(21-13-15-22(32)16-14-21)19-27(37)30-35-23-10-5-6-12-28(23)40-30/h2-6,8-10,12,21-22,24-26,33H,7,11,13-19,32H2,1H3,(H,34,38)/t21?,22?,24-,25-,26+/m1/s1
InChIKeyZDJAWPTWLQRSCD-NSKIYZNXSA-N
MW561.75 g/mol
LogP3.69
Rot. Bonds10

About (2S)-N-[(1R)-1-(4-aminocyclohexyl)-3-(1,3-benzothiazol-2-yl)-3-oxopropyl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide

(2S)-N-[(1R)-1-(4-aminocyclohexyl)-3-(1,3-benzothiazol-2-yl)-3-oxopropyl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide (PubChem CID 11489877) has the molecular formula C31H39N5O3S and a molecular weight of 561.75 g/mol. Its IUPAC name is (2S)-N-[(1R)-1-(4-aminocyclohexyl)-3-(1,3-benzothiazol-2-yl)-3-oxopropyl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(1R)-1-(4-aminocyclohexyl)-3-(1,3-benzothiazol-2-yl)-3-oxopropyl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
PubChem CID11489877
Molecular FormulaC31H39N5O3S
Molecular Weight561.75 g/mol
Exact Mass561.28
IUPAC Name(2S)-N-[(1R)-1-(4-aminocyclohexyl)-3-(1,3-benzothiazol-2-yl)-3-oxopropyl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
SMILESCN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](CC(=O)c1nc2ccccc2s1)C1CCC(N)CC1
InChIInChI=1S/C31H39N5O3S/c1-33-25(18-20-8-3-2-4-9-20)31(39)36-17-7-11-26(36)29(38)34-24(21-13-15-22(32)16-14-21)19-27(37)30-35-23-10-5-6-12-28(23)40-30/h2-6,8-10,12,21-22,24-26,33H,7,11,13-19,32H2,1H3,(H,34,38)/t21?,22?,24-,25-,26+/m1/s1
InChIKeyZDJAWPTWLQRSCD-NSKIYZNXSA-N
XLogP3.69
TPSA117.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.75
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1R)-1-(4-aminocyclohexyl)-3-(1,3-benzothiazol-2-yl)-3-oxopropyl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(1R)-1-(4-aminocyclohexyl)-3-(1,3-benzothiazol-2-yl)-3-oxopropyl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide (CID 11489877) is (2S)-N-[(1R)-1-(4-aminocyclohexyl)-3-(1,3-benzothiazol-2-yl)-3-oxopropyl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(1R)-1-(4-aminocyclohexyl)-3-(1,3-benzothiazol-2-yl)-3-oxopropyl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(1R)-1-(4-aminocyclohexyl)-3-(1,3-benzothiazol-2-yl)-3-oxopropyl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide is CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](CC(=O)c1nc2ccccc2s1)C1CCC(N)CC1.
What is the InChIKey of (2S)-N-[(1R)-1-(4-aminocyclohexyl)-3-(1,3-benzothiazol-2-yl)-3-oxopropyl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide?
The InChIKey is ZDJAWPTWLQRSCD-NSKIYZNXSA-N. The full InChI is InChI=1S/C31H39N5O3S/c1-33-25(18-20-8-3-2-4-9-20)31(39)36-17-7-11-26(36)29(38)34-24(21-13-15-22(32)16-14-21)19-27(37)30-35-23-10-5-6-12-28(23)40-30/h2-6,8-10,12,21-22,24-26,33H,7,11,13-19,32H2,1H3,(H,34,38)/t21?,22?,24-,25-,26+/m1/s1.
What are the key properties of (2S)-N-[(1R)-1-(4-aminocyclohexyl)-3-(1,3-benzothiazol-2-yl)-3-oxopropyl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide?
(2S)-N-[(1R)-1-(4-aminocyclohexyl)-3-(1,3-benzothiazol-2-yl)-3-oxopropyl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide has a molecular weight of 561.75 g/mol, XLogP of 3.69, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1R)-1-(4-aminocyclohexyl)-3-(1,3-benzothiazol-2-yl)-3-oxopropyl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 11489877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).