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-[(E)-2-phenylethenyl]phenyl]methyl]amino]-2-hydroxyacetyl]amino]-2-phenylacetamide

C42H50N22O11 — CID 59385773

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-[(E)-2-phenylethenyl]phenyl]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(/C=C/c2ccccc2)cc1)c1ncc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C42H50N22O11/c43-27(65)28(58-39(44)45)54-34(67)30(60-41(48)49)56-36(69)31(61-42(50)51)57-35(68)29(59-40(46)47)55-33(66)26(23-9-5-2-6-10-23)53-37(70)38(71)62(32-25(64(74)75)17-24(18-52-32)63(72)73)19-22-15-13-21(14-16-22)12-11-20-7-3-1-4-8-20/h1-18,26,28-31,38,71H,19H2,(H2,43,65)(H,53,70)(H,54,67)(H,55,66)(H,56,69)(H,57,68)(H4,44,45,58)(H4,46,47,59)(H4,48,49,60)(H4,50,51,61)/b12-11+
InChIKeyGHKHNEIKYIGKEJ-VAWYXSNFSA-N
MW1039.00 g/mol
LogP-5.40
Rot. Bonds24

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-[(E)-2-phenylethenyl]phenyl]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-[(E)-2-phenylethenyl]phenyl]methyl]amino]-2-hydroxyacetyl]amino]-2-phenylacetamide (PubChem CID 59385773) has the molecular formula C42H50N22O11 and a molecular weight of 1039.00 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-[(E)-2-phenylethenyl]phenyl]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-[(E)-2-phenylethenyl]phenyl]methyl]amino]-2-hydroxyacetyl]amino]-2-phenylacetamide
PubChem CID59385773
Molecular FormulaC42H50N22O11
Molecular Weight1039.00 g/mol
Exact Mass1038.40
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-[(E)-2-phenylethenyl]phenyl]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(/C=C/c2ccccc2)cc1)c1ncc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C42H50N22O11/c43-27(65)28(58-39(44)45)54-34(67)30(60-41(48)49)56-36(69)31(61-42(50)51)57-35(68)29(59-40(46)47)55-33(66)26(23-9-5-2-6-10-23)53-37(70)38(71)62(32-25(64(74)75)17-24(18-52-32)63(72)73)19-22-15-13-21(14-16-22)12-11-20-7-3-1-4-8-20/h1-18,26,28-31,38,71H,19H2,(H2,43,65)(H,53,70)(H,54,67)(H,55,66)(H,56,69)(H,57,68)(H4,44,45,58)(H4,46,47,59)(H4,48,49,60)(H4,50,51,61)/b12-11+
InChIKeyGHKHNEIKYIGKEJ-VAWYXSNFSA-N
XLogP-5.40
TPSA568.83 Ų
H-Bond Donors15
H-Bond Acceptors17
Rotatable Bonds24
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001039.00
LogP ≤ 5-5.40
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1017

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-[(E)-2-phenylethenyl]phenyl]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-[(E)-2-phenylethenyl]phenyl]methyl]amino]-2-hydroxyacetyl]amino]-2-phenylacetamide (CID 59385773) 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-[(E)-2-phenylethenyl]phenyl]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-[(E)-2-phenylethenyl]phenyl]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-[(E)-2-phenylethenyl]phenyl]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(/C=C/c2ccccc2)cc1)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-[(E)-2-phenylethenyl]phenyl]methyl]amino]-2-hydroxyacetyl]amino]-2-phenylacetamide?
The InChIKey is GHKHNEIKYIGKEJ-VAWYXSNFSA-N. The full InChI is InChI=1S/C42H50N22O11/c43-27(65)28(58-39(44)45)54-34(67)30(60-41(48)49)56-36(69)31(61-42(50)51)57-35(68)29(59-40(46)47)55-33(66)26(23-9-5-2-6-10-23)53-37(70)38(71)62(32-25(64(74)75)17-24(18-52-32)63(72)73)19-22-15-13-21(14-16-22)12-11-20-7-3-1-4-8-20/h1-18,26,28-31,38,71H,19H2,(H2,43,65)(H,53,70)(H,54,67)(H,55,66)(H,56,69)(H,57,68)(H4,44,45,58)(H4,46,47,59)(H4,48,49,60)(H4,50,51,61)/b12-11+.
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-[(E)-2-phenylethenyl]phenyl]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-[(E)-2-phenylethenyl]phenyl]methyl]amino]-2-hydroxyacetyl]amino]-2-phenylacetamide has a molecular weight of 1039.00 g/mol, XLogP of -5.40, 24 rotatable bonds, 15 hydrogen bond donors, and 17 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-[(E)-2-phenylethenyl]phenyl]methyl]amino]-2-hydroxyacetyl]amino]-2-phenylacetamide is sourced from PubChem (CID 59385773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).