(2R,5S)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid

C21H33N5O6 — CID 11178468

IUPAC(2R,5S)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CCC(CCC/N=C(\N)N[N+](=O)[O-])C(=O)O)Cc1ccccc1
InChIInChI=1S/C21H33N5O6/c1-21(2,3)32-20(29)24-17(14-15-8-5-4-6-9-15)12-11-16(18(27)28)10-7-13-23-19(22)25-26(30)31/h4-6,8-9,16-17H,7,10-14H2,1-3H3,(H,24,29)(H,27,28)(H3,22,23,25)/t16?,17-/m0/s1
InChIKeyHQJCLVPQGATOOS-DJNXLDHESA-N
MW451.52 g/mol
LogP2.48
Rot. Bonds12

About (2R,5S)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid

(2R,5S)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid (PubChem CID 11178468) has the molecular formula C21H33N5O6 and a molecular weight of 451.52 g/mol. Its IUPAC name is (2R,5S)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid.

Molecular Properties

Compound Name(2R,5S)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid
PubChem CID11178468
Molecular FormulaC21H33N5O6
Molecular Weight451.52 g/mol
Exact Mass451.24
IUPAC Name(2R,5S)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CCC(CCC/N=C(\N)N[N+](=O)[O-])C(=O)O)Cc1ccccc1
InChIInChI=1S/C21H33N5O6/c1-21(2,3)32-20(29)24-17(14-15-8-5-4-6-9-15)12-11-16(18(27)28)10-7-13-23-19(22)25-26(30)31/h4-6,8-9,16-17H,7,10-14H2,1-3H3,(H,24,29)(H,27,28)(H3,22,23,25)/t16?,17-/m0/s1
InChIKeyHQJCLVPQGATOOS-DJNXLDHESA-N
XLogP2.48
TPSA169.18 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 52.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

(2R)-5-[[amino(nitramido)methylidene]amino]-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoic acid
CID 10528199
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
tert-butyl N-[5-[[amino(nitramido)methylidene]amino]-1-(benzylamino)-1-oxopentan-2-yl]carbamate
CID 10811418
tert-butyl (2S)-5-[[amino(nitramido)methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoate
CID 169435301
tert-butyl N-[5-[[amino(nitramido)methylidene]amino]-1-hydroxypentan-2-yl]carbamate
CID 13245618
benzyl (2S)-2-[[(2S)-5-[[amino(nitramido)methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate
CID 11260162
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
tert-butyl N-(5-amino-5-oxo-1-phenylpentan-2-yl)carbamate
CID 175023120
methyl (2S)-2-[[(2R)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]amino]-3-phenylpropanoate
CID 10523811
tert-butyl N-(1,6-diphenylhexan-2-yl)carbamate
CID 57094161
2-amino-5-(diaminomethylideneamino)pentanoic acid;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 174828726

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid?
The IUPAC name of (2R,5S)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid (CID 11178468) is (2R,5S)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid.
What is the SMILES notation for (2R,5S)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid?
The canonical SMILES for (2R,5S)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid is CC(C)(C)OC(=O)N[C@@H](CCC(CCC/N=C(\N)N[N+](=O)[O-])C(=O)O)Cc1ccccc1.
What is the InChIKey of (2R,5S)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid?
The InChIKey is HQJCLVPQGATOOS-DJNXLDHESA-N. The full InChI is InChI=1S/C21H33N5O6/c1-21(2,3)32-20(29)24-17(14-15-8-5-4-6-9-15)12-11-16(18(27)28)10-7-13-23-19(22)25-26(30)31/h4-6,8-9,16-17H,7,10-14H2,1-3H3,(H,24,29)(H,27,28)(H3,22,23,25)/t16?,17-/m0/s1.
What are the key properties of (2R,5S)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid?
(2R,5S)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid has a molecular weight of 451.52 g/mol, XLogP of 2.48, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid is sourced from PubChem (CID 11178468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).