[(1R)-1-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoyl]-nitroamino]pentanoyl]amino]ethyl]phosphonic acid

C21H34N7O9P — CID 54545009

IUPAC[(1R)-1-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoyl]-nitroamino]pentanoyl]amino]ethyl]phosphonic acid
SMILESCCC[C@@H](C(=O)N[C@@H](C)P(=O)(O)O)N(C(=O)[C@H](CCCN=C(N)N)NC(=O)OCc1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C21H34N7O9P/c1-3-8-17(18(29)25-14(2)38(34,35)36)27(28(32)33)19(30)16(11-7-12-24-20(22)23)26-21(31)37-13-15-9-5-4-6-10-15/h4-6,9-10,14,16-17H,3,7-8,11-13H2,1-2H3,(H,25,29)(H,26,31)(H4,22,23,24)(H2,34,35,36)/t14-,16+,17+/m1/s1
InChIKeyZFXHSPSKBBXVKX-PVAVHDDUSA-N
MW559.52 g/mol
LogP0.16
Rot. Bonds15

About [(1R)-1-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoyl]-nitroamino]pentanoyl]amino]ethyl]phosphonic acid

[(1R)-1-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoyl]-nitroamino]pentanoyl]amino]ethyl]phosphonic acid (PubChem CID 54545009) has the molecular formula C21H34N7O9P and a molecular weight of 559.52 g/mol. Its IUPAC name is [(1R)-1-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoyl]-nitroamino]pentanoyl]amino]ethyl]phosphonic acid.

Molecular Properties

Compound Name[(1R)-1-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoyl]-nitroamino]pentanoyl]amino]ethyl]phosphonic acid
PubChem CID54545009
Molecular FormulaC21H34N7O9P
Molecular Weight559.52 g/mol
Exact Mass559.22
IUPAC Name[(1R)-1-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoyl]-nitroamino]pentanoyl]amino]ethyl]phosphonic acid
SMILESCCC[C@@H](C(=O)N[C@@H](C)P(=O)(O)O)N(C(=O)[C@H](CCCN=C(N)N)NC(=O)OCc1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C21H34N7O9P/c1-3-8-17(18(29)25-14(2)38(34,35)36)27(28(32)33)19(30)16(11-7-12-24-20(22)23)26-21(31)37-13-15-9-5-4-6-10-15/h4-6,9-10,14,16-17H,3,7-8,11-13H2,1-2H3,(H,25,29)(H,26,31)(H4,22,23,24)(H2,34,35,36)/t14-,16+,17+/m1/s1
InChIKeyZFXHSPSKBBXVKX-PVAVHDDUSA-N
XLogP0.16
TPSA252.81 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.52
LogP ≤ 50.16
H-Bond Donors ≤ 56
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'}

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Related Compounds

[(1R)-1-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoyl]-nitroamino]propanoyl]amino]ethyl]phosphonic acid
CID 70558744
benzyl N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]-nitroamino]-1-oxopropan-2-yl]carbamate
CID 54491190
benzyl (3S)-6-(diaminomethylideneamino)-2-oxo-3-(phenylmethoxycarbonylamino)hexanoate
CID 57077082
methyl 5-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-phenylmethoxypentan-2-yl]-nitroamino]-4-methyl-5-oxopentanoate
CID 22804618
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
dodecyl (2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoate
CID 100949269
(2S)-5-(diaminomethylideneamino)-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoic acid
CID 7077354
(2R)-5-(diaminomethylideneamino)-2-[nitro(phenylmethoxycarbonyl)amino]pentanoic acid
CID 92977571
methyl 5-(diaminomethylideneamino)-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoate
CID 139600682
5-(diaminomethylideneamino)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoic acid
CID 134256760
(2S)-5-(diaminomethylideneamino)-2-[(4-nitrophenyl)methoxycarbonylamino]pentanoic acid
CID 15157519
benzyl N-[1-[[7-(diaminomethylideneamino)-1-fluoro-2,3-dioxoheptan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 87991846

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoyl]-nitroamino]pentanoyl]amino]ethyl]phosphonic acid?
The IUPAC name of [(1R)-1-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoyl]-nitroamino]pentanoyl]amino]ethyl]phosphonic acid (CID 54545009) is [(1R)-1-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoyl]-nitroamino]pentanoyl]amino]ethyl]phosphonic acid.
What is the SMILES notation for [(1R)-1-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoyl]-nitroamino]pentanoyl]amino]ethyl]phosphonic acid?
The canonical SMILES for [(1R)-1-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoyl]-nitroamino]pentanoyl]amino]ethyl]phosphonic acid is CCC[C@@H](C(=O)N[C@@H](C)P(=O)(O)O)N(C(=O)[C@H](CCCN=C(N)N)NC(=O)OCc1ccccc1)[N+](=O)[O-].
What is the InChIKey of [(1R)-1-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoyl]-nitroamino]pentanoyl]amino]ethyl]phosphonic acid?
The InChIKey is ZFXHSPSKBBXVKX-PVAVHDDUSA-N. The full InChI is InChI=1S/C21H34N7O9P/c1-3-8-17(18(29)25-14(2)38(34,35)36)27(28(32)33)19(30)16(11-7-12-24-20(22)23)26-21(31)37-13-15-9-5-4-6-10-15/h4-6,9-10,14,16-17H,3,7-8,11-13H2,1-2H3,(H,25,29)(H,26,31)(H4,22,23,24)(H2,34,35,36)/t14-,16+,17+/m1/s1.
What are the key properties of [(1R)-1-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoyl]-nitroamino]pentanoyl]amino]ethyl]phosphonic acid?
[(1R)-1-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoyl]-nitroamino]pentanoyl]amino]ethyl]phosphonic acid has a molecular weight of 559.52 g/mol, XLogP of 0.16, 15 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoyl]-nitroamino]pentanoyl]amino]ethyl]phosphonic acid is sourced from PubChem (CID 54545009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).