(2S)-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide

C16H28N6O3 — CID 22854913

IUPAC(2S)-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
SMILESNC(N)=NCCC[C@@H](C=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H]1CCCN1
InChIInChI=1S/C16H28N6O3/c17-16(18)20-8-1-4-11(10-23)21-14(24)13-6-3-9-22(13)15(25)12-5-2-7-19-12/h10-13,19H,1-9H2,(H,21,24)(H4,17,18,20)/t11-,12+,13-/m0/s1
InChIKeyBGGWPINETKLZLE-XQQFMLRXSA-N
MW352.44 g/mol
LogP-1.53
Rot. Bonds8

About (2S)-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide

(2S)-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide (PubChem CID 22854913) has the molecular formula C16H28N6O3 and a molecular weight of 352.44 g/mol. Its IUPAC name is (2S)-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
PubChem CID22854913
Molecular FormulaC16H28N6O3
Molecular Weight352.44 g/mol
Exact Mass352.22
IUPAC Name(2S)-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
SMILESNC(N)=NCCC[C@@H](C=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H]1CCCN1
InChIInChI=1S/C16H28N6O3/c17-16(18)20-8-1-4-11(10-23)21-14(24)13-6-3-9-22(13)15(25)12-5-2-7-19-12/h10-13,19H,1-9H2,(H,21,24)(H4,17,18,20)/t11-,12+,13-/m0/s1
InChIKeyBGGWPINETKLZLE-XQQFMLRXSA-N
XLogP-1.53
TPSA142.91 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 5-1.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

(2S)-1-(2-aminopropanoyl)-N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
CID 174419884
(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid
CID 71413348
(2S)-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-4-pyridin-3-yloxypyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide;hydrate;hydrochloride
CID 22854899
(2S)-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[1-(iodoamino)cyclohexanecarbonyl]pyrrolidine-2-carboxamide
CID 163893375
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 44556055
(2S)-1-[3-cyclohexyl-3-(methylamino)propanoyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
CID 15341983
(2S)-1-(2-benzylazetidine-2-carbonyl)-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
CID 163772219
(2S)-1-[(2R)-6-acetamido-2-aminohexanoyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide;sulfuric acid
CID 22846220
(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide;sulfuric acid
CID 22823898
(2S)-N-[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-6-amino-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
CID 162639624
(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoic acid
CID 10369655
5-(diaminomethylideneamino)-2-[[1-[2-[[1-[1-[5-(diaminomethylideneamino)-2-(pyrrolidine-2-carbonylamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]pentanoic acid
CID 19372595

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide (CID 22854913) is (2S)-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide is NC(N)=NCCC[C@@H](C=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H]1CCCN1.
What is the InChIKey of (2S)-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?
The InChIKey is BGGWPINETKLZLE-XQQFMLRXSA-N. The full InChI is InChI=1S/C16H28N6O3/c17-16(18)20-8-1-4-11(10-23)21-14(24)13-6-3-9-22(13)15(25)12-5-2-7-19-12/h10-13,19H,1-9H2,(H,21,24)(H4,17,18,20)/t11-,12+,13-/m0/s1.
What are the key properties of (2S)-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?
(2S)-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide has a molecular weight of 352.44 g/mol, XLogP of -1.53, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 22854913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).