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-[4-cyano-N-[(2,4-dimethoxyphenyl)methyl]-2,6-dinitroanilino]-2-hydroxyacetyl]amino]-2-phenylacetamide

C38H48N22O13 — CID 59385976

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-[4-cyano-N-[(2,4-dimethoxyphenyl)methyl]-2,6-dinitroanilino]-2-hydroxyacetyl]amino]-2-phenylacetamide
SMILESCOc1ccc(CN(c2c([N+](=O)[O-])cc(C#N)cc2[N+](=O)[O-])C(O)C(=O)NC(C(=O)NC(N=C(N)N)C(=O)NC(N=C(N)N)C(=O)NC(N=C(N)N)C(=O)NC(N=C(N)N)C(N)=O)c2ccccc2)c(OC)c1
InChIInChI=1S/C38H48N22O13/c1-72-18-9-8-17(21(12-18)73-2)14-58(23-19(59(68)69)10-15(13-39)11-20(23)60(70)71)34(67)33(66)49-22(16-6-4-3-5-7-16)29(62)51-26(55-36(43)44)31(64)53-28(57-38(47)48)32(65)52-27(56-37(45)46)30(63)50-25(24(40)61)54-35(41)42/h3-12,22,25-28,34,67H,14H2,1-2H3,(H2,40,61)(H,49,66)(H,50,63)(H,51,62)(H,52,65)(H,53,64)(H4,41,42,54)(H4,43,44,55)(H4,45,46,56)(H4,47,48,57)
InChIKeyJBYKSMIWJHPTHL-UHFFFAOYSA-N
MW1020.94 g/mol
LogP-7.08
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-[4-cyano-N-[(2,4-dimethoxyphenyl)methyl]-2,6-dinitroanilino]-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-[4-cyano-N-[(2,4-dimethoxyphenyl)methyl]-2,6-dinitroanilino]-2-hydroxyacetyl]amino]-2-phenylacetamide (PubChem CID 59385976) has the molecular formula C38H48N22O13 and a molecular weight of 1020.94 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-[4-cyano-N-[(2,4-dimethoxyphenyl)methyl]-2,6-dinitroanilino]-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-[4-cyano-N-[(2,4-dimethoxyphenyl)methyl]-2,6-dinitroanilino]-2-hydroxyacetyl]amino]-2-phenylacetamide
PubChem CID59385976
Molecular FormulaC38H48N22O13
Molecular Weight1020.94 g/mol
Exact Mass1020.38
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-[4-cyano-N-[(2,4-dimethoxyphenyl)methyl]-2,6-dinitroanilino]-2-hydroxyacetyl]amino]-2-phenylacetamide
SMILESCOc1ccc(CN(c2c([N+](=O)[O-])cc(C#N)cc2[N+](=O)[O-])C(O)C(=O)NC(C(=O)NC(N=C(N)N)C(=O)NC(N=C(N)N)C(=O)NC(N=C(N)N)C(=O)NC(N=C(N)N)C(N)=O)c2ccccc2)c(OC)c1
InChIInChI=1S/C38H48N22O13/c1-72-18-9-8-17(21(12-18)73-2)14-58(23-19(59(68)69)10-15(13-39)11-20(23)60(70)71)34(67)33(66)49-22(16-6-4-3-5-7-16)29(62)51-26(55-36(43)44)31(64)53-28(57-38(47)48)32(65)52-27(56-37(45)46)30(63)50-25(24(40)61)54-35(41)42/h3-12,22,25-28,34,67H,14H2,1-2H3,(H2,40,61)(H,49,66)(H,50,63)(H,51,62)(H,52,65)(H,53,64)(H4,41,42,54)(H4,43,44,55)(H4,45,46,56)(H4,47,48,57)
InChIKeyJBYKSMIWJHPTHL-UHFFFAOYSA-N
XLogP-7.08
TPSA598.19 Ų
H-Bond Donors15
H-Bond Acceptors19
Rotatable Bonds24
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001020.94
LogP ≤ 5-7.08
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1019

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-[4-cyano-N-[(2,4-dimethoxyphenyl)methyl]-2,6-dinitroanilino]-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-[4-cyano-N-[(2,4-dimethoxyphenyl)methyl]-2,6-dinitroanilino]-2-hydroxyacetyl]amino]-2-phenylacetamide (CID 59385976) 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-[4-cyano-N-[(2,4-dimethoxyphenyl)methyl]-2,6-dinitroanilino]-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-[4-cyano-N-[(2,4-dimethoxyphenyl)methyl]-2,6-dinitroanilino]-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-[4-cyano-N-[(2,4-dimethoxyphenyl)methyl]-2,6-dinitroanilino]-2-hydroxyacetyl]amino]-2-phenylacetamide is COc1ccc(CN(c2c([N+](=O)[O-])cc(C#N)cc2[N+](=O)[O-])C(O)C(=O)NC(C(=O)NC(N=C(N)N)C(=O)NC(N=C(N)N)C(=O)NC(N=C(N)N)C(=O)NC(N=C(N)N)C(N)=O)c2ccccc2)c(OC)c1.
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-[4-cyano-N-[(2,4-dimethoxyphenyl)methyl]-2,6-dinitroanilino]-2-hydroxyacetyl]amino]-2-phenylacetamide?
The InChIKey is JBYKSMIWJHPTHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48N22O13/c1-72-18-9-8-17(21(12-18)73-2)14-58(23-19(59(68)69)10-15(13-39)11-20(23)60(70)71)34(67)33(66)49-22(16-6-4-3-5-7-16)29(62)51-26(55-36(43)44)31(64)53-28(57-38(47)48)32(65)52-27(56-37(45)46)30(63)50-25(24(40)61)54-35(41)42/h3-12,22,25-28,34,67H,14H2,1-2H3,(H2,40,61)(H,49,66)(H,50,63)(H,51,62)(H,52,65)(H,53,64)(H4,41,42,54)(H4,43,44,55)(H4,45,46,56)(H4,47,48,57).
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-[4-cyano-N-[(2,4-dimethoxyphenyl)methyl]-2,6-dinitroanilino]-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-[4-cyano-N-[(2,4-dimethoxyphenyl)methyl]-2,6-dinitroanilino]-2-hydroxyacetyl]amino]-2-phenylacetamide has a molecular weight of 1020.94 g/mol, XLogP of -7.08, 24 rotatable bonds, 15 hydrogen bond donors, and 19 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-[4-cyano-N-[(2,4-dimethoxyphenyl)methyl]-2,6-dinitroanilino]-2-hydroxyacetyl]amino]-2-phenylacetamide is sourced from PubChem (CID 59385976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).