(2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-2-cyclohexyl-2-(methylamino)acetyl]pyrrolidine-2-carboxamide

C27H39N7O3S — CID 11330177

IUPAC(2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-2-cyclohexyl-2-(methylamino)acetyl]pyrrolidine-2-carboxamide
SMILESCN[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2s1)C1CCCCC1
InChIInChI=1S/C27H39N7O3S/c1-30-22(17-9-3-2-4-10-17)26(37)34-16-8-13-20(34)24(36)32-19(12-7-15-31-27(28)29)23(35)25-33-18-11-5-6-14-21(18)38-25/h5-6,11,14,17,19-20,22,30H,2-4,7-10,12-13,15-16H2,1H3,(H,32,36)(H4,28,29,31)/t19-,20-,22+/m0/s1
InChIKeyJRTPYDSQVTWARE-JAXLGGSGSA-N
MW541.72 g/mol
LogP2.18
Rot. Bonds11

About (2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-2-cyclohexyl-2-(methylamino)acetyl]pyrrolidine-2-carboxamide

(2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-2-cyclohexyl-2-(methylamino)acetyl]pyrrolidine-2-carboxamide (PubChem CID 11330177) has the molecular formula C27H39N7O3S and a molecular weight of 541.72 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-2-cyclohexyl-2-(methylamino)acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-2-cyclohexyl-2-(methylamino)acetyl]pyrrolidine-2-carboxamide
PubChem CID11330177
Molecular FormulaC27H39N7O3S
Molecular Weight541.72 g/mol
Exact Mass541.28
IUPAC Name(2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-2-cyclohexyl-2-(methylamino)acetyl]pyrrolidine-2-carboxamide
SMILESCN[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2s1)C1CCCCC1
InChIInChI=1S/C27H39N7O3S/c1-30-22(17-9-3-2-4-10-17)26(37)34-16-8-13-20(34)24(36)32-19(12-7-15-31-27(28)29)23(35)25-33-18-11-5-6-14-21(18)38-25/h5-6,11,14,17,19-20,22,30H,2-4,7-10,12-13,15-16H2,1H3,(H,32,36)(H4,28,29,31)/t19-,20-,22+/m0/s1
InChIKeyJRTPYDSQVTWARE-JAXLGGSGSA-N
XLogP2.18
TPSA155.80 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.72
LogP ≤ 52.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-2-cyclohexyl-2-(methylamino)acetyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-2-cyclohexyl-2-(methylamino)acetyl]pyrrolidine-2-carboxamide (CID 11330177) is (2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-2-cyclohexyl-2-(methylamino)acetyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-2-cyclohexyl-2-(methylamino)acetyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-2-cyclohexyl-2-(methylamino)acetyl]pyrrolidine-2-carboxamide is CN[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2s1)C1CCCCC1.
What is the InChIKey of (2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-2-cyclohexyl-2-(methylamino)acetyl]pyrrolidine-2-carboxamide?
The InChIKey is JRTPYDSQVTWARE-JAXLGGSGSA-N. The full InChI is InChI=1S/C27H39N7O3S/c1-30-22(17-9-3-2-4-10-17)26(37)34-16-8-13-20(34)24(36)32-19(12-7-15-31-27(28)29)23(35)25-33-18-11-5-6-14-21(18)38-25/h5-6,11,14,17,19-20,22,30H,2-4,7-10,12-13,15-16H2,1H3,(H,32,36)(H4,28,29,31)/t19-,20-,22+/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-2-cyclohexyl-2-(methylamino)acetyl]pyrrolidine-2-carboxamide?
(2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-2-cyclohexyl-2-(methylamino)acetyl]pyrrolidine-2-carboxamide has a molecular weight of 541.72 g/mol, XLogP of 2.18, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-2-cyclohexyl-2-(methylamino)acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 11330177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).