benzyl N-[(2R)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-(piperidine-2-carbonyl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate

C23H34N6O6 — CID 163688495

IUPACbenzyl N-[(2R)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-(piperidine-2-carbonyl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
SMILESNC(N)=NCCC[C@@H](C=O)N(C(=O)C1CCCCN1)C(=O)[C@@H](CO)NC(=O)OCc1ccccc1
InChIInChI=1S/C23H34N6O6/c24-22(25)27-12-6-9-17(13-30)29(20(32)18-10-4-5-11-26-18)21(33)19(14-31)28-23(34)35-15-16-7-2-1-3-8-16/h1-3,7-8,13,17-19,26,31H,4-6,9-12,14-15H2,(H,28,34)(H4,24,25,27)/t17-,18?,19+/m0/s1
InChIKeyJQYUVGWKBRWYNV-LJJQOFDWSA-N
MW490.56 g/mol
LogP-0.61
Rot. Bonds12

About benzyl N-[(2R)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-(piperidine-2-carbonyl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate

benzyl N-[(2R)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-(piperidine-2-carbonyl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate (PubChem CID 163688495) has the molecular formula C23H34N6O6 and a molecular weight of 490.56 g/mol. Its IUPAC name is benzyl N-[(2R)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-(piperidine-2-carbonyl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2R)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-(piperidine-2-carbonyl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
PubChem CID163688495
Molecular FormulaC23H34N6O6
Molecular Weight490.56 g/mol
Exact Mass490.25
IUPAC Namebenzyl N-[(2R)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-(piperidine-2-carbonyl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
SMILESNC(N)=NCCC[C@@H](C=O)N(C(=O)C1CCCCN1)C(=O)[C@@H](CO)NC(=O)OCc1ccccc1
InChIInChI=1S/C23H34N6O6/c24-22(25)27-12-6-9-17(13-30)29(20(32)18-10-4-5-11-26-18)21(33)19(14-31)28-23(34)35-15-16-7-2-1-3-8-16/h1-3,7-8,13,17-19,26,31H,4-6,9-12,14-15H2,(H,28,34)(H4,24,25,27)/t17-,18?,19+/m0/s1
InChIKeyJQYUVGWKBRWYNV-LJJQOFDWSA-N
XLogP-0.61
TPSA189.44 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 5-0.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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)-N-[2-benzyl-3-(methylamino)propanoyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
CID 22858507
(2S)-N-[1-(diaminomethylideneamino)-6,6-difluoro-5-oxononan-4-yl]-N-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 174367420
benzyl (3S)-6-(diaminomethylideneamino)-2-oxo-3-(phenylmethoxycarbonylamino)hexanoate
CID 57077082
benzyl N-[1-[2-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18517469
benzyl N-[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate
CID 25082488
(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
benzyl N-[(2S)-1-[[(2S)-1,1-dibutoxy-5-(diaminomethylideneamino)pentan-2-yl]-(2-methylpiperidin-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate;hydrochloride
CID 70524301
(2R)-4-methyl-2-[(2-oxo-2-pyrrolidin-2-ylacetyl)-[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoic acid
CID 70070844
(2R)-4-methyl-2-[(2-oxo-2-pyrrolidin-2-ylacetyl)-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoic acid
CID 70070845
ethyl N-[(2S)-1-[[(3S)-6-(diaminomethylideneamino)-3-ethyl-1,2-dioxo-1-[(2S)-pyrrolidin-2-yl]hexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 57117037
5-(diaminomethylideneamino)-2-[2-[N-(pyrrolidine-2-carbonyl)anilino]propanoylamino]pentanoic acid
CID 23184423
benzyl N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]pentan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 175756146

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-(piperidine-2-carbonyl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2R)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-(piperidine-2-carbonyl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate (CID 163688495) is benzyl N-[(2R)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-(piperidine-2-carbonyl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2R)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-(piperidine-2-carbonyl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2R)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-(piperidine-2-carbonyl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate is NC(N)=NCCC[C@@H](C=O)N(C(=O)C1CCCCN1)C(=O)[C@@H](CO)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2R)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-(piperidine-2-carbonyl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
The InChIKey is JQYUVGWKBRWYNV-LJJQOFDWSA-N. The full InChI is InChI=1S/C23H34N6O6/c24-22(25)27-12-6-9-17(13-30)29(20(32)18-10-4-5-11-26-18)21(33)19(14-31)28-23(34)35-15-16-7-2-1-3-8-16/h1-3,7-8,13,17-19,26,31H,4-6,9-12,14-15H2,(H,28,34)(H4,24,25,27)/t17-,18?,19+/m0/s1.
What are the key properties of benzyl N-[(2R)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-(piperidine-2-carbonyl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
benzyl N-[(2R)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-(piperidine-2-carbonyl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate has a molecular weight of 490.56 g/mol, XLogP of -0.61, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2R)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-(piperidine-2-carbonyl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 163688495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).