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-[(5-aminoquinolin-6-yl)-[[3-(hydroperoxyamino)-2-hydroxy-5-nitrophenyl]methyl]amino]-2-hydroxyacetyl]amino]-2-phenylacetamide

C38H49N23O12 — CID 89043544

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-[(5-aminoquinolin-6-yl)-[[3-(hydroperoxyamino)-2-hydroxy-5-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(Cc1cc([N+](=O)[O-])cc(NOO)c1O)c1ccc2ncccc2c1N)c1ccccc1
InChIInChI=1S/C38H49N23O12/c39-21-17-7-4-10-49-18(17)8-9-20(21)60(13-15-11-16(61(70)71)12-19(23(15)62)59-73-72)34(69)33(68)50-22(14-5-2-1-3-6-14)29(64)52-26(56-36(43)44)31(66)54-28(58-38(47)48)32(67)53-27(57-37(45)46)30(65)51-25(24(40)63)55-35(41)42/h1-12,22,25-28,34,59,62,69,72H,13,39H2,(H2,40,63)(H,50,68)(H,51,65)(H,52,64)(H,53,67)(H,54,66)(H4,41,42,55)(H4,43,44,56)(H4,45,46,57)(H4,47,48,58)
InChIKeyQIDIWHURQQNRSB-UHFFFAOYSA-N
MW1019.96 g/mol
LogP-7.22
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-[(5-aminoquinolin-6-yl)-[[3-(hydroperoxyamino)-2-hydroxy-5-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-[(5-aminoquinolin-6-yl)-[[3-(hydroperoxyamino)-2-hydroxy-5-nitrophenyl]methyl]amino]-2-hydroxyacetyl]amino]-2-phenylacetamide (PubChem CID 89043544) has the molecular formula C38H49N23O12 and a molecular weight of 1019.96 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-[(5-aminoquinolin-6-yl)-[[3-(hydroperoxyamino)-2-hydroxy-5-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-[(5-aminoquinolin-6-yl)-[[3-(hydroperoxyamino)-2-hydroxy-5-nitrophenyl]methyl]amino]-2-hydroxyacetyl]amino]-2-phenylacetamide
PubChem CID89043544
Molecular FormulaC38H49N23O12
Molecular Weight1019.96 g/mol
Exact Mass1019.39
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-[(5-aminoquinolin-6-yl)-[[3-(hydroperoxyamino)-2-hydroxy-5-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(Cc1cc([N+](=O)[O-])cc(NOO)c1O)c1ccc2ncccc2c1N)c1ccccc1
InChIInChI=1S/C38H49N23O12/c39-21-17-7-4-10-49-18(17)8-9-20(21)60(13-15-11-16(61(70)71)12-19(23(15)62)59-73-72)34(69)33(68)50-22(14-5-2-1-3-6-14)29(64)52-26(56-36(43)44)31(66)54-28(58-38(47)48)32(67)53-27(57-37(45)46)30(65)51-25(24(40)63)55-35(41)42/h1-12,22,25-28,34,59,62,69,72H,13,39H2,(H2,40,63)(H,50,68)(H,51,65)(H,52,64)(H,53,67)(H,54,66)(H4,41,42,55)(H4,43,44,56)(H4,45,46,57)(H4,47,48,58)
InChIKeyQIDIWHURQQNRSB-UHFFFAOYSA-N
XLogP-7.22
TPSA613.43 Ų
H-Bond Donors19
H-Bond Acceptors20
Rotatable Bonds23
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001019.96
LogP ≤ 5-7.22
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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-[(5-aminoquinolin-6-yl)-[[3-(hydroperoxyamino)-2-hydroxy-5-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-[(5-aminoquinolin-6-yl)-[[3-(hydroperoxyamino)-2-hydroxy-5-nitrophenyl]methyl]amino]-2-hydroxyacetyl]amino]-2-phenylacetamide (CID 89043544) 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-[(5-aminoquinolin-6-yl)-[[3-(hydroperoxyamino)-2-hydroxy-5-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-[(5-aminoquinolin-6-yl)-[[3-(hydroperoxyamino)-2-hydroxy-5-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-[(5-aminoquinolin-6-yl)-[[3-(hydroperoxyamino)-2-hydroxy-5-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(Cc1cc([N+](=O)[O-])cc(NOO)c1O)c1ccc2ncccc2c1N)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-[(5-aminoquinolin-6-yl)-[[3-(hydroperoxyamino)-2-hydroxy-5-nitrophenyl]methyl]amino]-2-hydroxyacetyl]amino]-2-phenylacetamide?
The InChIKey is QIDIWHURQQNRSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H49N23O12/c39-21-17-7-4-10-49-18(17)8-9-20(21)60(13-15-11-16(61(70)71)12-19(23(15)62)59-73-72)34(69)33(68)50-22(14-5-2-1-3-6-14)29(64)52-26(56-36(43)44)31(66)54-28(58-38(47)48)32(67)53-27(57-37(45)46)30(65)51-25(24(40)63)55-35(41)42/h1-12,22,25-28,34,59,62,69,72H,13,39H2,(H2,40,63)(H,50,68)(H,51,65)(H,52,64)(H,53,67)(H,54,66)(H4,41,42,55)(H4,43,44,56)(H4,45,46,57)(H4,47,48,58).
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-[(5-aminoquinolin-6-yl)-[[3-(hydroperoxyamino)-2-hydroxy-5-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-[(5-aminoquinolin-6-yl)-[[3-(hydroperoxyamino)-2-hydroxy-5-nitrophenyl]methyl]amino]-2-hydroxyacetyl]amino]-2-phenylacetamide has a molecular weight of 1019.96 g/mol, XLogP of -7.22, 23 rotatable bonds, 19 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-[(5-aminoquinolin-6-yl)-[[3-(hydroperoxyamino)-2-hydroxy-5-nitrophenyl]methyl]amino]-2-hydroxyacetyl]amino]-2-phenylacetamide is sourced from PubChem (CID 89043544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).