(2R)-2-[(4-amino-3,5-dibromophenyl)methyl-(2,2-diphenylacetyl)amino]-5-[(N'-nitrocarbamimidoyl)amino]pentanamide

C27H29Br2N7O4 — CID 139693066

IUPAC(2R)-2-[(4-amino-3,5-dibromophenyl)methyl-(2,2-diphenylacetyl)amino]-5-[(N'-nitrocarbamimidoyl)amino]pentanamide
SMILESNC(=O)[C@@H](CCCNC(N)=N[N+](=O)[O-])N(Cc1cc(Br)c(N)c(Br)c1)C(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H29Br2N7O4/c28-20-14-17(15-21(29)24(20)30)16-35(22(25(31)37)12-7-13-33-27(32)34-36(39)40)26(38)23(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-6,8-11,14-15,22-23H,7,12-13,16,30H2,(H2,31,37)(H3,32,33,34)/t22-/m1/s1
InChIKeyFOOZWGCPULDAMU-JOCHJYFZSA-N
MW675.38 g/mol
LogP3.68
Rot. Bonds12

About (2R)-2-[(4-amino-3,5-dibromophenyl)methyl-(2,2-diphenylacetyl)amino]-5-[(N'-nitrocarbamimidoyl)amino]pentanamide

(2R)-2-[(4-amino-3,5-dibromophenyl)methyl-(2,2-diphenylacetyl)amino]-5-[(N'-nitrocarbamimidoyl)amino]pentanamide (PubChem CID 139693066) has the molecular formula C27H29Br2N7O4 and a molecular weight of 675.38 g/mol. Its IUPAC name is (2R)-2-[(4-amino-3,5-dibromophenyl)methyl-(2,2-diphenylacetyl)amino]-5-[(N'-nitrocarbamimidoyl)amino]pentanamide.

Molecular Properties

Compound Name(2R)-2-[(4-amino-3,5-dibromophenyl)methyl-(2,2-diphenylacetyl)amino]-5-[(N'-nitrocarbamimidoyl)amino]pentanamide
PubChem CID139693066
Molecular FormulaC27H29Br2N7O4
Molecular Weight675.38 g/mol
Exact Mass673.06
IUPAC Name(2R)-2-[(4-amino-3,5-dibromophenyl)methyl-(2,2-diphenylacetyl)amino]-5-[(N'-nitrocarbamimidoyl)amino]pentanamide
SMILESNC(=O)[C@@H](CCCNC(N)=N[N+](=O)[O-])N(Cc1cc(Br)c(N)c(Br)c1)C(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H29Br2N7O4/c28-20-14-17(15-21(29)24(20)30)16-35(22(25(31)37)12-7-13-33-27(32)34-36(39)40)26(38)23(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-6,8-11,14-15,22-23H,7,12-13,16,30H2,(H2,31,37)(H3,32,33,34)/t22-/m1/s1
InChIKeyFOOZWGCPULDAMU-JOCHJYFZSA-N
XLogP3.68
TPSA182.97 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500675.38
LogP ≤ 53.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-amino-3,5-dibromophenyl)methyl-(2,2-diphenylacetyl)amino]-5-[(N'-nitrocarbamimidoyl)amino]pentanamide?
The IUPAC name of (2R)-2-[(4-amino-3,5-dibromophenyl)methyl-(2,2-diphenylacetyl)amino]-5-[(N'-nitrocarbamimidoyl)amino]pentanamide (CID 139693066) is (2R)-2-[(4-amino-3,5-dibromophenyl)methyl-(2,2-diphenylacetyl)amino]-5-[(N'-nitrocarbamimidoyl)amino]pentanamide.
What is the SMILES notation for (2R)-2-[(4-amino-3,5-dibromophenyl)methyl-(2,2-diphenylacetyl)amino]-5-[(N'-nitrocarbamimidoyl)amino]pentanamide?
The canonical SMILES for (2R)-2-[(4-amino-3,5-dibromophenyl)methyl-(2,2-diphenylacetyl)amino]-5-[(N'-nitrocarbamimidoyl)amino]pentanamide is NC(=O)[C@@H](CCCNC(N)=N[N+](=O)[O-])N(Cc1cc(Br)c(N)c(Br)c1)C(=O)C(c1ccccc1)c1ccccc1.
What is the InChIKey of (2R)-2-[(4-amino-3,5-dibromophenyl)methyl-(2,2-diphenylacetyl)amino]-5-[(N'-nitrocarbamimidoyl)amino]pentanamide?
The InChIKey is FOOZWGCPULDAMU-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H29Br2N7O4/c28-20-14-17(15-21(29)24(20)30)16-35(22(25(31)37)12-7-13-33-27(32)34-36(39)40)26(38)23(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-6,8-11,14-15,22-23H,7,12-13,16,30H2,(H2,31,37)(H3,32,33,34)/t22-/m1/s1.
What are the key properties of (2R)-2-[(4-amino-3,5-dibromophenyl)methyl-(2,2-diphenylacetyl)amino]-5-[(N'-nitrocarbamimidoyl)amino]pentanamide?
(2R)-2-[(4-amino-3,5-dibromophenyl)methyl-(2,2-diphenylacetyl)amino]-5-[(N'-nitrocarbamimidoyl)amino]pentanamide has a molecular weight of 675.38 g/mol, XLogP of 3.68, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-amino-3,5-dibromophenyl)methyl-(2,2-diphenylacetyl)amino]-5-[(N'-nitrocarbamimidoyl)amino]pentanamide is sourced from PubChem (CID 139693066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).