methyl 5-[[amino(nitramido)methylidene]amino]-2-[2,6-bis(phenylmethoxycarbonylamino)hexanoylamino]pentanoate

C29H39N7O9 — CID 117065895

IUPACmethyl 5-[[amino(nitramido)methylidene]amino]-2-[2,6-bis(phenylmethoxycarbonylamino)hexanoylamino]pentanoate
SMILESCOC(=O)C(CCC/N=C(\N)N[N+](=O)[O-])NC(=O)C(CCCCNC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C29H39N7O9/c1-43-26(38)24(16-10-18-31-27(30)35-36(41)42)33-25(37)23(34-29(40)45-20-22-13-6-3-7-14-22)15-8-9-17-32-28(39)44-19-21-11-4-2-5-12-21/h2-7,11-14,23-24H,8-10,15-20H2,1H3,(H,32,39)(H,33,37)(H,34,40)(H3,30,31,35)
InChIKeyAXFFJYHLEIHFCU-UHFFFAOYSA-N
MW629.67 g/mol
LogP1.91
Rot. Bonds18

About methyl 5-[[amino(nitramido)methylidene]amino]-2-[2,6-bis(phenylmethoxycarbonylamino)hexanoylamino]pentanoate

methyl 5-[[amino(nitramido)methylidene]amino]-2-[2,6-bis(phenylmethoxycarbonylamino)hexanoylamino]pentanoate (PubChem CID 117065895) has the molecular formula C29H39N7O9 and a molecular weight of 629.67 g/mol. Its IUPAC name is methyl 5-[[amino(nitramido)methylidene]amino]-2-[2,6-bis(phenylmethoxycarbonylamino)hexanoylamino]pentanoate.

Molecular Properties

Compound Namemethyl 5-[[amino(nitramido)methylidene]amino]-2-[2,6-bis(phenylmethoxycarbonylamino)hexanoylamino]pentanoate
PubChem CID117065895
Molecular FormulaC29H39N7O9
Molecular Weight629.67 g/mol
Exact Mass629.28
IUPAC Namemethyl 5-[[amino(nitramido)methylidene]amino]-2-[2,6-bis(phenylmethoxycarbonylamino)hexanoylamino]pentanoate
SMILESCOC(=O)C(CCC/N=C(\N)N[N+](=O)[O-])NC(=O)C(CCCCNC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C29H39N7O9/c1-43-26(38)24(16-10-18-31-27(30)35-36(41)42)33-25(37)23(34-29(40)45-20-22-13-6-3-7-14-22)15-8-9-17-32-28(39)44-19-21-11-4-2-5-12-21/h2-7,11-14,23-24H,8-10,15-20H2,1H3,(H,32,39)(H,33,37)(H,34,40)(H3,30,31,35)
InChIKeyAXFFJYHLEIHFCU-UHFFFAOYSA-N
XLogP1.91
TPSA225.61 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.67
LogP ≤ 51.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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'}

Analyze methyl 5-[[amino(nitramido)methylidene]amino]-2-[2,6-bis(phenylmethoxycarbonylamino)hexanoylamino]pentanoate with MolForge

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Related Compounds

dibenzyl (2S)-2-[[(2S)-2-[[(2S)-5-[[amino(nitramido)methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]butanedioate
CID 10510001
methyl (2S)-2-[[(2S)-2-[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 129176054
5-[[amino(nitramido)methylidene]amino]-2-[[3-phenyl-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]pentanoic acid
CID 155886270
methyl (2S)-5-[[amino(nitramido)methylidene]amino]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoate
CID 10814577
benzyl (2S)-2-[[(2S)-5-[[amino(nitramido)methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate
CID 11260162
tert-butyl (2S)-5-[[amino(nitramido)methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoate
CID 169435301
methyl (2S)-2-[[(2R)-5-[[amino(nitramido)methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoate
CID 10696087
methyl (2S)-2-[[(2R)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]amino]-3-phenylpropanoate
CID 10523811
methyl 5-(diaminomethylideneamino)-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoate
CID 139600682
tert-butyl (4S)-5-[[(3S)-1-[[(3S)-6-[[amino(nitramido)methylidene]amino]-1,2-dioxo-1-(2-phenylethylamino)hexan-3-yl]amino]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2-dioxoheptan-3-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
CID 91009918
methyl (2S)-2-[[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 11991078
methyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 99658303

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[amino(nitramido)methylidene]amino]-2-[2,6-bis(phenylmethoxycarbonylamino)hexanoylamino]pentanoate?
The IUPAC name of methyl 5-[[amino(nitramido)methylidene]amino]-2-[2,6-bis(phenylmethoxycarbonylamino)hexanoylamino]pentanoate (CID 117065895) is methyl 5-[[amino(nitramido)methylidene]amino]-2-[2,6-bis(phenylmethoxycarbonylamino)hexanoylamino]pentanoate.
What is the SMILES notation for methyl 5-[[amino(nitramido)methylidene]amino]-2-[2,6-bis(phenylmethoxycarbonylamino)hexanoylamino]pentanoate?
The canonical SMILES for methyl 5-[[amino(nitramido)methylidene]amino]-2-[2,6-bis(phenylmethoxycarbonylamino)hexanoylamino]pentanoate is COC(=O)C(CCC/N=C(\N)N[N+](=O)[O-])NC(=O)C(CCCCNC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of methyl 5-[[amino(nitramido)methylidene]amino]-2-[2,6-bis(phenylmethoxycarbonylamino)hexanoylamino]pentanoate?
The InChIKey is AXFFJYHLEIHFCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N7O9/c1-43-26(38)24(16-10-18-31-27(30)35-36(41)42)33-25(37)23(34-29(40)45-20-22-13-6-3-7-14-22)15-8-9-17-32-28(39)44-19-21-11-4-2-5-12-21/h2-7,11-14,23-24H,8-10,15-20H2,1H3,(H,32,39)(H,33,37)(H,34,40)(H3,30,31,35).
What are the key properties of methyl 5-[[amino(nitramido)methylidene]amino]-2-[2,6-bis(phenylmethoxycarbonylamino)hexanoylamino]pentanoate?
methyl 5-[[amino(nitramido)methylidene]amino]-2-[2,6-bis(phenylmethoxycarbonylamino)hexanoylamino]pentanoate has a molecular weight of 629.67 g/mol, XLogP of 1.91, 18 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[amino(nitramido)methylidene]amino]-2-[2,6-bis(phenylmethoxycarbonylamino)hexanoylamino]pentanoate is sourced from PubChem (CID 117065895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).