(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]pyrrolidine-2-carboxamide

C23H31N7O3S — CID 73351606

IUPAC(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]pyrrolidine-2-carboxamide
SMILESNC(N)=NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccccc1)C(=O)c1nccs1
InChIInChI=1S/C23H31N7O3S/c24-16(14-15-6-2-1-3-7-15)22(33)30-12-5-9-18(30)20(32)29-17(8-4-10-28-23(25)26)19(31)21-27-11-13-34-21/h1-3,6-7,11,13,16-18H,4-5,8-10,12,14,24H2,(H,29,32)(H4,25,26,28)/t16-,17-,18-/m0/s1
InChIKeyADVQATPYEGKJGJ-BZSNNMDCSA-N
MW485.61 g/mol
LogP0.43
Rot. Bonds11

About (2S)-1-[(2S)-2-amino-3-phenylpropanoyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 73351606) has the molecular formula C23H31N7O3S and a molecular weight of 485.61 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-amino-3-phenylpropanoyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]pyrrolidine-2-carboxamide
PubChem CID73351606
Molecular FormulaC23H31N7O3S
Molecular Weight485.61 g/mol
Exact Mass485.22
IUPAC Name(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]pyrrolidine-2-carboxamide
SMILESNC(N)=NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccccc1)C(=O)c1nccs1
InChIInChI=1S/C23H31N7O3S/c24-16(14-15-6-2-1-3-7-15)22(33)30-12-5-9-18(30)20(32)29-17(8-4-10-28-23(25)26)19(31)21-27-11-13-34-21/h1-3,6-7,11,13,16-18H,4-5,8-10,12,14,24H2,(H,29,32)(H4,25,26,28)/t16-,17-,18-/m0/s1
InChIKeyADVQATPYEGKJGJ-BZSNNMDCSA-N
XLogP0.43
TPSA169.79 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.61
LogP ≤ 50.43
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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Related Compounds

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CID 25215756
(2R)-2-(Benzylsulfonylamino)-5-(diaminomethylideneamino)-N-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-2-oxoethyl]pentanamide
CID 9916876
(6S,8aS)-N-((S)-5-guanidino-1-oxo-1-(thiazol-2-yl)pentan-2-yl)-4-oxo-2-(3-phenylpropanoyl)-octahydropyrrolo[1,2-a]pyrazine-6-carboxamide
CID 9958913
(6S,8aS)-N-[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-4-oxo-2-(3-phenylpropanoyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxamide
CID 10256748
2-((R)-3-Benzyl-2-oxo-4-phenylmethanesulfonyl-piperazin-1-yl)-N-[(S)-4-guanidino-1-(thiazole-2-carbonyl)-butyl]-acetamide
CID 10394183
2-((S)-3-Benzyl-2-oxo-4-phenylmethanesulfonyl-piperazin-1-yl)-N-[(S)-4-guanidino-1-(thiazole-2-carbonyl)-butyl]-acetamide
CID 44376259
Ac-Lys-Gln-Phe-Arg-thiazol-2-yl
CID 118721645
Biseokeaniamide A
CID 137628581
2-[2-(3-Chloro-phenyl)-2-hydroxy-acetylamino]-N-[4-guanidino-1-(thiazole-2-carbonyl)-butyl]-3-methyl-butyramide
CID 6857700
(2S)-N-[(2S)-5-carbamimidamido-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-[(2S)-2-({[(4-fluorophenyl)methyl]carbamoyl}amino)-3-phenylpropanamido]-3-methylbutanamide
CID 16098888
(2S)-N-[(1S)-1-{[(2S)-5-carbamimidamido-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]carbamoyl}-2-methylpropyl]-2-({[(4-fluorophenyl)methyl]carbamoyl}amino)-4-methylpentanamide
CID 16098902
(2S)-2-[(benzylcarbamoyl)amino]-N-[(1S)-1-{[(2S)-5-carbamimidamido-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]carbamoyl}-2-methylpropyl]-4-methylpentanamide
CID 16098903

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-amino-3-phenylpropanoyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-amino-3-phenylpropanoyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]pyrrolidine-2-carboxamide (CID 73351606) is (2S)-1-[(2S)-2-amino-3-phenylpropanoyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-amino-3-phenylpropanoyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-amino-3-phenylpropanoyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]pyrrolidine-2-carboxamide is NC(N)=NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccccc1)C(=O)c1nccs1.
What is the InChIKey of (2S)-1-[(2S)-2-amino-3-phenylpropanoyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is ADVQATPYEGKJGJ-BZSNNMDCSA-N. The full InChI is InChI=1S/C23H31N7O3S/c24-16(14-15-6-2-1-3-7-15)22(33)30-12-5-9-18(30)20(32)29-17(8-4-10-28-23(25)26)19(31)21-27-11-13-34-21/h1-3,6-7,11,13,16-18H,4-5,8-10,12,14,24H2,(H,29,32)(H4,25,26,28)/t16-,17-,18-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-amino-3-phenylpropanoyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 485.61 g/mol, XLogP of 0.43, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-amino-3-phenylpropanoyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 73351606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).