tert-butyl N-[(2S)-1-(2-amino-5-nitrophenyl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate

C17H26N6O5 — CID 70467540

IUPACtert-butyl N-[(2S)-1-(2-amino-5-nitrophenyl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CCCN=C(N)N)C(=O)c1cc([N+](=O)[O-])ccc1N
InChIInChI=1S/C17H26N6O5/c1-17(2,3)28-16(25)22-13(5-4-8-21-15(19)20)14(24)11-9-10(23(26)27)6-7-12(11)18/h6-7,9,13H,4-5,8,18H2,1-3H3,(H,22,25)(H4,19,20,21)/t13-/m0/s1
InChIKeyJSOXVKNYLHUONN-ZDUSSCGKSA-N
MW394.43 g/mol
LogP1.31
Rot. Bonds8

About tert-butyl N-[(2S)-1-(2-amino-5-nitrophenyl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate

tert-butyl N-[(2S)-1-(2-amino-5-nitrophenyl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate (PubChem CID 70467540) has the molecular formula C17H26N6O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-(2-amino-5-nitrophenyl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-(2-amino-5-nitrophenyl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate
PubChem CID70467540
Molecular FormulaC17H26N6O5
Molecular Weight394.43 g/mol
Exact Mass394.20
IUPAC Nametert-butyl N-[(2S)-1-(2-amino-5-nitrophenyl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CCCN=C(N)N)C(=O)c1cc([N+](=O)[O-])ccc1N
InChIInChI=1S/C17H26N6O5/c1-17(2,3)28-16(25)22-13(5-4-8-21-15(19)20)14(24)11-9-10(23(26)27)6-7-12(11)18/h6-7,9,13H,4-5,8,18H2,1-3H3,(H,22,25)(H4,19,20,21)/t13-/m0/s1
InChIKeyJSOXVKNYLHUONN-ZDUSSCGKSA-N
XLogP1.31
TPSA188.96 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 51.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(2S)-1-(2-amino-5-nitrophenyl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate;hydrochloride
CID 2729004
methyl 5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 22227521
2-amino-N-[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-5-nitrobenzamide
CID 101012705
tert-butyl N-[1-[[1-[[2-[[5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 3446592
(2S)-5-(diaminomethylideneamino)-2-[(4-nitrophenyl)methoxycarbonylamino]pentanoic acid
CID 15157519
tert-butyl N-[5-(diaminomethylideneamino)-1-[(4-nitrocyclohexyl)amino]-1-oxopentan-2-yl]carbamate
CID 176596594
tert-butyl (2S)-5-(diaminomethylideneamino)-2-nitramidopentanoate
CID 91023061
5-(diaminomethylideneamino)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]pentanoic acid;4-nitroaniline
CID 175418530
[(2S)-2,3-dihydroxypropyl] (2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 101142488
2,3-dihydroxypropyl (2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 11811104
[[N'-[(4R)-4-carboxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamimidoyl]amino]-hydroxy-oxoazanium
CID 86222746
(2S)-2-[[(2R)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoic acid
CID 146381888

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-(2-amino-5-nitrophenyl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-(2-amino-5-nitrophenyl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate (CID 70467540) is tert-butyl N-[(2S)-1-(2-amino-5-nitrophenyl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-(2-amino-5-nitrophenyl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-(2-amino-5-nitrophenyl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](CCCN=C(N)N)C(=O)c1cc([N+](=O)[O-])ccc1N.
What is the InChIKey of tert-butyl N-[(2S)-1-(2-amino-5-nitrophenyl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate?
The InChIKey is JSOXVKNYLHUONN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H26N6O5/c1-17(2,3)28-16(25)22-13(5-4-8-21-15(19)20)14(24)11-9-10(23(26)27)6-7-12(11)18/h6-7,9,13H,4-5,8,18H2,1-3H3,(H,22,25)(H4,19,20,21)/t13-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-(2-amino-5-nitrophenyl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate?
tert-butyl N-[(2S)-1-(2-amino-5-nitrophenyl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate has a molecular weight of 394.43 g/mol, XLogP of 1.31, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-(2-amino-5-nitrophenyl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 70467540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).