(2S)-N-[2-benzyl-3-(methylamino)propanoyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide

C22H34N6O3 — CID 22858507

IUPAC(2S)-N-[2-benzyl-3-(methylamino)propanoyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
SMILESCNCC(Cc1ccccc1)C(=O)N(C(=O)[C@@H]1CCCN1)[C@H](C=O)CCCN=C(N)N
InChIInChI=1S/C22H34N6O3/c1-25-14-17(13-16-7-3-2-4-8-16)20(30)28(21(31)19-10-6-11-26-19)18(15-29)9-5-12-27-22(23)24/h2-4,7-8,15,17-19,25-26H,5-6,9-14H2,1H3,(H4,23,24,27)/t17?,18-,19-/m0/s1
InChIKeyFMMFKWHBXAHWGX-MNNMKWMVSA-N
MW430.55 g/mol
LogP-0.21
Rot. Bonds12

About (2S)-N-[2-benzyl-3-(methylamino)propanoyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide

(2S)-N-[2-benzyl-3-(methylamino)propanoyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 22858507) has the molecular formula C22H34N6O3 and a molecular weight of 430.55 g/mol. Its IUPAC name is (2S)-N-[2-benzyl-3-(methylamino)propanoyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[2-benzyl-3-(methylamino)propanoyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
PubChem CID22858507
Molecular FormulaC22H34N6O3
Molecular Weight430.55 g/mol
Exact Mass430.27
IUPAC Name(2S)-N-[2-benzyl-3-(methylamino)propanoyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
SMILESCNCC(Cc1ccccc1)C(=O)N(C(=O)[C@@H]1CCCN1)[C@H](C=O)CCCN=C(N)N
InChIInChI=1S/C22H34N6O3/c1-25-14-17(13-16-7-3-2-4-8-16)20(30)28(21(31)19-10-6-11-26-19)18(15-29)9-5-12-27-22(23)24/h2-4,7-8,15,17-19,25-26H,5-6,9-14H2,1H3,(H4,23,24,27)/t17?,18-,19-/m0/s1
InChIKeyFMMFKWHBXAHWGX-MNNMKWMVSA-N
XLogP-0.21
TPSA142.91 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 5-0.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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

benzyl N-[(2R)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-(piperidine-2-carbonyl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 163688495
(2S)-N-[1-(diaminomethylideneamino)-6,6-difluoro-5-oxononan-4-yl]-N-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 174367420
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2R)-2-amino-3-phenylpropanoic acid;(2S)-pyrrolidine-2-carboxylic acid
CID 20707860
5-(diaminomethylideneamino)-2-[2-[N-(pyrrolidine-2-carbonyl)anilino]propanoylamino]pentanoic acid
CID 23184423
(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-4-phenylbutanoyl]amino]pentanoic acid
CID 175742248
(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-methylpyrrolidine-2-carboxamide
CID 54465286
(2S)-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
CID 155925942
tert-butyl N-[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate
CID 54518853
2-aminoacetic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;bis((2S)-2-amino-3-phenylpropanoic acid);(2S)-2-amino-3-[(2S)-pyrrolidine-2-carbonyl]oxypropanoic acid;(2S)-pyrrolidine-2-carboxylic acid
CID 70192000
(2S)-2-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoylamino]-3-phenylpropanoic acid;dihydrochloride
CID 175667376
(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanoyl]amino]propanoyl]amino]-3-methylbutanoic acid
CID 11642788
2-[(4S)-4-amino-5,6-dioxo-6-[(2S)-pyrrolidin-2-yl]hexyl]guanidine
CID 57286216

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-benzyl-3-(methylamino)propanoyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[2-benzyl-3-(methylamino)propanoyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide (CID 22858507) is (2S)-N-[2-benzyl-3-(methylamino)propanoyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[2-benzyl-3-(methylamino)propanoyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[2-benzyl-3-(methylamino)propanoyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide is CNCC(Cc1ccccc1)C(=O)N(C(=O)[C@@H]1CCCN1)[C@H](C=O)CCCN=C(N)N.
What is the InChIKey of (2S)-N-[2-benzyl-3-(methylamino)propanoyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is FMMFKWHBXAHWGX-MNNMKWMVSA-N. The full InChI is InChI=1S/C22H34N6O3/c1-25-14-17(13-16-7-3-2-4-8-16)20(30)28(21(31)19-10-6-11-26-19)18(15-29)9-5-12-27-22(23)24/h2-4,7-8,15,17-19,25-26H,5-6,9-14H2,1H3,(H4,23,24,27)/t17?,18-,19-/m0/s1.
What are the key properties of (2S)-N-[2-benzyl-3-(methylamino)propanoyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?
(2S)-N-[2-benzyl-3-(methylamino)propanoyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 430.55 g/mol, XLogP of -0.21, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-benzyl-3-(methylamino)propanoyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 22858507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).