methyl 5-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-phenylmethoxypentan-2-yl]-nitroamino]-4-methyl-5-oxopentanoate

C20H29N5O7 — CID 22804618

IUPACmethyl 5-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-phenylmethoxypentan-2-yl]-nitroamino]-4-methyl-5-oxopentanoate
SMILESCOC(=O)CCC(C)C(=O)N([C@@H](CCCN=C(N)N)C(=O)OCc1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C20H29N5O7/c1-14(10-11-17(26)31-2)18(27)24(25(29)30)16(9-6-12-23-20(21)22)19(28)32-13-15-7-4-3-5-8-15/h3-5,7-8,14,16H,6,9-13H2,1-2H3,(H4,21,22,23)/t14?,16-/m0/s1
InChIKeyFHIMIWZHLJUHCG-WMCAAGNKSA-N
MW451.48 g/mol
LogP0.76
Rot. Bonds13

About methyl 5-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-phenylmethoxypentan-2-yl]-nitroamino]-4-methyl-5-oxopentanoate

methyl 5-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-phenylmethoxypentan-2-yl]-nitroamino]-4-methyl-5-oxopentanoate (PubChem CID 22804618) has the molecular formula C20H29N5O7 and a molecular weight of 451.48 g/mol. Its IUPAC name is methyl 5-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-phenylmethoxypentan-2-yl]-nitroamino]-4-methyl-5-oxopentanoate.

Molecular Properties

Compound Namemethyl 5-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-phenylmethoxypentan-2-yl]-nitroamino]-4-methyl-5-oxopentanoate
PubChem CID22804618
Molecular FormulaC20H29N5O7
Molecular Weight451.48 g/mol
Exact Mass451.21
IUPAC Namemethyl 5-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-phenylmethoxypentan-2-yl]-nitroamino]-4-methyl-5-oxopentanoate
SMILESCOC(=O)CCC(C)C(=O)N([C@@H](CCCN=C(N)N)C(=O)OCc1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C20H29N5O7/c1-14(10-11-17(26)31-2)18(27)24(25(29)30)16(9-6-12-23-20(21)22)19(28)32-13-15-7-4-3-5-8-15/h3-5,7-8,14,16H,6,9-13H2,1-2H3,(H4,21,22,23)/t14?,16-/m0/s1
InChIKeyFHIMIWZHLJUHCG-WMCAAGNKSA-N
XLogP0.76
TPSA180.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}

Analyze methyl 5-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-phenylmethoxypentan-2-yl]-nitroamino]-4-methyl-5-oxopentanoate 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

(2R)-5-(diaminomethylideneamino)-2-[nitro(phenylmethoxycarbonyl)amino]pentanoic acid
CID 92977571
benzyl N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]-nitroamino]-1-oxopropan-2-yl]carbamate
CID 54491190
[(1R)-1-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoyl]-nitroamino]pentanoyl]amino]ethyl]phosphonic acid
CID 54545009
[(1R)-1-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoyl]-nitroamino]propanoyl]amino]ethyl]phosphonic acid
CID 70558744
1-O-benzyl 5-O-methyl (2S)-2-aminopentanedioate
CID 56777388
3-[benzyl-[2-[[5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-nitroamino]pentanoyl]amino]acetyl]amino]-4-oxo-4-[(1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl)amino]butanoic acid
CID 174675017
benzyl 4,4-bis[9-(diaminomethylideneamino)nonanoylamino]butanoate
CID 10817429
benzyl (2S)-5-(diaminomethylideneamino)-2-(octanoylamino)pentanoate
CID 139764089
benzyl (3S)-6-(diaminomethylideneamino)-2-oxo-3-(phenylmethoxycarbonylamino)hexanoate
CID 57077082
benzyl 6-(diaminomethylideneamino)hexanoate
CID 139715131
benzyl (4S)-5-[[(2S)-5-[[amino(nitramido)methylidene]amino]-1-oxo-1-phenylmethoxypentan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 10394216
benzyl (2R)-2-[[(2R)-5-(diaminomethylideneamino)-2-hydroxypentanoyl]amino]-3-phenylpropanoate
CID 10573727

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-phenylmethoxypentan-2-yl]-nitroamino]-4-methyl-5-oxopentanoate?
The IUPAC name of methyl 5-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-phenylmethoxypentan-2-yl]-nitroamino]-4-methyl-5-oxopentanoate (CID 22804618) is methyl 5-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-phenylmethoxypentan-2-yl]-nitroamino]-4-methyl-5-oxopentanoate.
What is the SMILES notation for methyl 5-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-phenylmethoxypentan-2-yl]-nitroamino]-4-methyl-5-oxopentanoate?
The canonical SMILES for methyl 5-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-phenylmethoxypentan-2-yl]-nitroamino]-4-methyl-5-oxopentanoate is COC(=O)CCC(C)C(=O)N([C@@H](CCCN=C(N)N)C(=O)OCc1ccccc1)[N+](=O)[O-].
What is the InChIKey of methyl 5-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-phenylmethoxypentan-2-yl]-nitroamino]-4-methyl-5-oxopentanoate?
The InChIKey is FHIMIWZHLJUHCG-WMCAAGNKSA-N. The full InChI is InChI=1S/C20H29N5O7/c1-14(10-11-17(26)31-2)18(27)24(25(29)30)16(9-6-12-23-20(21)22)19(28)32-13-15-7-4-3-5-8-15/h3-5,7-8,14,16H,6,9-13H2,1-2H3,(H4,21,22,23)/t14?,16-/m0/s1.
What are the key properties of methyl 5-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-phenylmethoxypentan-2-yl]-nitroamino]-4-methyl-5-oxopentanoate?
methyl 5-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-phenylmethoxypentan-2-yl]-nitroamino]-4-methyl-5-oxopentanoate has a molecular weight of 451.48 g/mol, XLogP of 0.76, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-phenylmethoxypentan-2-yl]-nitroamino]-4-methyl-5-oxopentanoate is sourced from PubChem (CID 22804618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).