N-[2-[[2-[[2-[[2-amino-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]-2-[[2-[(3,5-dinitro-2-pyridinyl)-[(4-hydroxy-3-nitrophenyl)methyl]amino]-2-hydroxyacetyl]amino]-2-phenylacetamide

C34H43N23O14 — CID 59386032

IUPACN-[2-[[2-[[2-[[2-amino-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]-2-[[2-[(3,5-dinitro-2-pyridinyl)-[(4-hydroxy-3-nitrophenyl)methyl]amino]-2-hydroxyacetyl]amino]-2-phenylacetamide
SMILESNC(=O)C(N=C(N)N)NC(=O)C(N=C(N)N)NC(=O)C(N=C(N)N)NC(=O)C(N=C(N)N)NC(=O)C(NC(=O)C(O)N(Cc1ccc(O)c([N+](=O)[O-])c1)c1ncc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C34H43N23O14/c35-19(59)20(50-31(36)37)46-26(61)22(52-33(40)41)48-28(63)23(53-34(42)43)49-27(62)21(51-32(38)39)47-25(60)18(13-4-2-1-3-5-13)45-29(64)30(65)54(11-12-6-7-17(58)15(8-12)56(68)69)24-16(57(70)71)9-14(10-44-24)55(66)67/h1-10,18,20-23,30,58,65H,11H2,(H2,35,59)(H,45,64)(H,46,61)(H,47,60)(H,48,63)(H,49,62)(H4,36,37,50)(H4,38,39,51)(H4,40,41,52)(H4,42,43,53)
InChIKeyUVCHGGBALUSBKL-UHFFFAOYSA-N
MW997.86 g/mol
LogP-7.96
Rot. Bonds23

About N-[2-[[2-[[2-[[2-amino-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]-2-[[2-[(3,5-dinitro-2-pyridinyl)-[(4-hydroxy-3-nitrophenyl)methyl]amino]-2-hydroxyacetyl]amino]-2-phenylacetamide

N-[2-[[2-[[2-[[2-amino-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]-2-[[2-[(3,5-dinitro-2-pyridinyl)-[(4-hydroxy-3-nitrophenyl)methyl]amino]-2-hydroxyacetyl]amino]-2-phenylacetamide (PubChem CID 59386032) has the molecular formula C34H43N23O14 and a molecular weight of 997.86 g/mol. Its IUPAC name is N-[2-[[2-[[2-[[2-amino-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]-2-[[2-[(3,5-dinitro-2-pyridinyl)-[(4-hydroxy-3-nitrophenyl)methyl]amino]-2-hydroxyacetyl]amino]-2-phenylacetamide.

Molecular Properties

Compound NameN-[2-[[2-[[2-[[2-amino-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]-2-[[2-[(3,5-dinitro-2-pyridinyl)-[(4-hydroxy-3-nitrophenyl)methyl]amino]-2-hydroxyacetyl]amino]-2-phenylacetamide
PubChem CID59386032
Molecular FormulaC34H43N23O14
Molecular Weight997.86 g/mol
Exact Mass997.34
IUPAC NameN-[2-[[2-[[2-[[2-amino-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]-2-[[2-[(3,5-dinitro-2-pyridinyl)-[(4-hydroxy-3-nitrophenyl)methyl]amino]-2-hydroxyacetyl]amino]-2-phenylacetamide
SMILESNC(=O)C(N=C(N)N)NC(=O)C(N=C(N)N)NC(=O)C(N=C(N)N)NC(=O)C(N=C(N)N)NC(=O)C(NC(=O)C(O)N(Cc1ccc(O)c([N+](=O)[O-])c1)c1ncc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C34H43N23O14/c35-19(59)20(50-31(36)37)46-26(61)22(52-33(40)41)48-28(63)23(53-34(42)43)49-27(62)21(51-32(38)39)47-25(60)18(13-4-2-1-3-5-13)45-29(64)30(65)54(11-12-6-7-17(58)15(8-12)56(68)69)24-16(57(70)71)9-14(10-44-24)55(66)67/h1-10,18,20-23,30,58,65H,11H2,(H2,35,59)(H,45,64)(H,46,61)(H,47,60)(H,48,63)(H,49,62)(H4,36,37,50)(H4,38,39,51)(H4,40,41,52)(H4,42,43,53)
InChIKeyUVCHGGBALUSBKL-UHFFFAOYSA-N
XLogP-7.96
TPSA632.20 Ų
H-Bond Donors16
H-Bond Acceptors20
Rotatable Bonds23
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500997.86
LogP ≤ 5-7.96
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-[[2-[[2-amino-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]-2-[[2-[(3,5-dinitro-2-pyridinyl)-[(4-hydroxy-3-nitrophenyl)methyl]amino]-2-hydroxyacetyl]amino]-2-phenylacetamide?
The IUPAC name of N-[2-[[2-[[2-[[2-amino-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]-2-[[2-[(3,5-dinitro-2-pyridinyl)-[(4-hydroxy-3-nitrophenyl)methyl]amino]-2-hydroxyacetyl]amino]-2-phenylacetamide (CID 59386032) is N-[2-[[2-[[2-[[2-amino-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]-2-[[2-[(3,5-dinitro-2-pyridinyl)-[(4-hydroxy-3-nitrophenyl)methyl]amino]-2-hydroxyacetyl]amino]-2-phenylacetamide.
What is the SMILES notation for N-[2-[[2-[[2-[[2-amino-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]-2-[[2-[(3,5-dinitro-2-pyridinyl)-[(4-hydroxy-3-nitrophenyl)methyl]amino]-2-hydroxyacetyl]amino]-2-phenylacetamide?
The canonical SMILES for N-[2-[[2-[[2-[[2-amino-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]-2-[[2-[(3,5-dinitro-2-pyridinyl)-[(4-hydroxy-3-nitrophenyl)methyl]amino]-2-hydroxyacetyl]amino]-2-phenylacetamide is NC(=O)C(N=C(N)N)NC(=O)C(N=C(N)N)NC(=O)C(N=C(N)N)NC(=O)C(N=C(N)N)NC(=O)C(NC(=O)C(O)N(Cc1ccc(O)c([N+](=O)[O-])c1)c1ncc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1.
What is the InChIKey of N-[2-[[2-[[2-[[2-amino-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]-2-[[2-[(3,5-dinitro-2-pyridinyl)-[(4-hydroxy-3-nitrophenyl)methyl]amino]-2-hydroxyacetyl]amino]-2-phenylacetamide?
The InChIKey is UVCHGGBALUSBKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N23O14/c35-19(59)20(50-31(36)37)46-26(61)22(52-33(40)41)48-28(63)23(53-34(42)43)49-27(62)21(51-32(38)39)47-25(60)18(13-4-2-1-3-5-13)45-29(64)30(65)54(11-12-6-7-17(58)15(8-12)56(68)69)24-16(57(70)71)9-14(10-44-24)55(66)67/h1-10,18,20-23,30,58,65H,11H2,(H2,35,59)(H,45,64)(H,46,61)(H,47,60)(H,48,63)(H,49,62)(H4,36,37,50)(H4,38,39,51)(H4,40,41,52)(H4,42,43,53).
What are the key properties of N-[2-[[2-[[2-[[2-amino-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]-2-[[2-[(3,5-dinitro-2-pyridinyl)-[(4-hydroxy-3-nitrophenyl)methyl]amino]-2-hydroxyacetyl]amino]-2-phenylacetamide?
N-[2-[[2-[[2-[[2-amino-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]-2-[[2-[(3,5-dinitro-2-pyridinyl)-[(4-hydroxy-3-nitrophenyl)methyl]amino]-2-hydroxyacetyl]amino]-2-phenylacetamide has a molecular weight of 997.86 g/mol, XLogP of -7.96, 23 rotatable bonds, 16 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-[[2-[[2-amino-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]-2-[[2-[(3,5-dinitro-2-pyridinyl)-[(4-hydroxy-3-nitrophenyl)methyl]amino]-2-hydroxyacetyl]amino]-2-phenylacetamide is sourced from PubChem (CID 59386032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).