(2R)-5-[[amino(nitramido)methylidene]amino]-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoic acid

C20H30N6O7 — CID 10528199

IUPAC(2R)-5-[[amino(nitramido)methylidene]amino]-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoic acid
SMILESCC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CCC/N=C(\N)N[N+](=O)[O-])C(=O)O
InChIInChI=1S/C20H30N6O7/c1-20(2,3)33-19(30)24-15(12-13-8-5-4-6-9-13)16(27)23-14(17(28)29)10-7-11-22-18(21)25-26(31)32/h4-6,8-9,14-15H,7,10-12H2,1-3H3,(H,23,27)(H,24,30)(H,28,29)(H3,21,22,25)/t14-,15-/m1/s1
InChIKeyXXOJBQOZYNOJKR-HUUCEWRRSA-N
MW466.50 g/mol
LogP0.57
Rot. Bonds11

About (2R)-5-[[amino(nitramido)methylidene]amino]-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoic acid

(2R)-5-[[amino(nitramido)methylidene]amino]-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoic acid (PubChem CID 10528199) has the molecular formula C20H30N6O7 and a molecular weight of 466.50 g/mol. Its IUPAC name is (2R)-5-[[amino(nitramido)methylidene]amino]-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2R)-5-[[amino(nitramido)methylidene]amino]-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoic acid
PubChem CID10528199
Molecular FormulaC20H30N6O7
Molecular Weight466.50 g/mol
Exact Mass466.22
IUPAC Name(2R)-5-[[amino(nitramido)methylidene]amino]-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoic acid
SMILESCC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CCC/N=C(\N)N[N+](=O)[O-])C(=O)O
InChIInChI=1S/C20H30N6O7/c1-20(2,3)33-19(30)24-15(12-13-8-5-4-6-9-13)16(27)23-14(17(28)29)10-7-11-22-18(21)25-26(31)32/h4-6,8-9,14-15H,7,10-12H2,1-3H3,(H,23,27)(H,24,30)(H,28,29)(H3,21,22,25)/t14-,15-/m1/s1
InChIKeyXXOJBQOZYNOJKR-HUUCEWRRSA-N
XLogP0.57
TPSA198.28 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.50
LogP ≤ 50.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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

methyl (2S)-5-[[amino(nitramido)methylidene]amino]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoate
CID 10814577
methyl (2S)-2-[[(2R)-5-[[amino(nitramido)methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoate
CID 10696087
5-[[amino(nitramido)methylidene]amino]-2-[[3-phenyl-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]pentanoic acid
CID 155886270
benzyl (2S)-2-[[(2S)-5-[[amino(nitramido)methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate
CID 11260162
tert-butyl N-[5-[[amino(nitramido)methylidene]amino]-1-(benzylamino)-1-oxopentan-2-yl]carbamate
CID 10811418
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
(2R,5S)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid
CID 11178468
tert-butyl (2S)-5-[[amino(nitramido)methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoate
CID 169435301
tert-butyl N-[(2R)-1-[[(2S)-5-[[amino(nitramido)methylidene]amino]-1-[[(2S)-1-[(2-amino-2-oxoethyl)-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 58658480
(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 14020970
methyl (2S)-2-[[(2R)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]amino]-3-phenylpropanoate
CID 10523811
[[N'-[(4R)-4-carboxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamimidoyl]amino]-hydroxy-oxoazanium
CID 86222746

Frequently Asked Questions

What is the IUPAC name of (2R)-5-[[amino(nitramido)methylidene]amino]-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoic acid?
The IUPAC name of (2R)-5-[[amino(nitramido)methylidene]amino]-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoic acid (CID 10528199) is (2R)-5-[[amino(nitramido)methylidene]amino]-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoic acid.
What is the SMILES notation for (2R)-5-[[amino(nitramido)methylidene]amino]-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoic acid?
The canonical SMILES for (2R)-5-[[amino(nitramido)methylidene]amino]-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoic acid is CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CCC/N=C(\N)N[N+](=O)[O-])C(=O)O.
What is the InChIKey of (2R)-5-[[amino(nitramido)methylidene]amino]-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoic acid?
The InChIKey is XXOJBQOZYNOJKR-HUUCEWRRSA-N. The full InChI is InChI=1S/C20H30N6O7/c1-20(2,3)33-19(30)24-15(12-13-8-5-4-6-9-13)16(27)23-14(17(28)29)10-7-11-22-18(21)25-26(31)32/h4-6,8-9,14-15H,7,10-12H2,1-3H3,(H,23,27)(H,24,30)(H,28,29)(H3,21,22,25)/t14-,15-/m1/s1.
What are the key properties of (2R)-5-[[amino(nitramido)methylidene]amino]-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoic acid?
(2R)-5-[[amino(nitramido)methylidene]amino]-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoic acid has a molecular weight of 466.50 g/mol, XLogP of 0.57, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-[[amino(nitramido)methylidene]amino]-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoic acid is sourced from PubChem (CID 10528199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).