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-hydroxy-2-[N-[(2-hydroxy-5-methoxyphenyl)methyl]-4-nitro-2-(trifluoromethyl)anilino]acetyl]amino]-2-phenylacetamide

C37H47F3N20O11 — CID 59385933

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-hydroxy-2-[N-[(2-hydroxy-5-methoxyphenyl)methyl]-4-nitro-2-(trifluoromethyl)anilino]acetyl]amino]-2-phenylacetamide
SMILESCOc1ccc(O)c(CN(c2ccc([N+](=O)[O-])cc2C(F)(F)F)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)c1
InChIInChI=1S/C37H47F3N20O11/c1-71-17-8-10-20(61)15(11-17)13-59(19-9-7-16(60(69)70)12-18(19)37(38,39)40)32(68)31(67)50-21(14-5-3-2-4-6-14)27(63)52-24(56-34(44)45)29(65)54-26(58-36(48)49)30(66)53-25(57-35(46)47)28(64)51-23(22(41)62)55-33(42)43/h2-12,21,23-26,32,61,68H,13H2,1H3,(H2,41,62)(H,50,67)(H,51,64)(H,52,63)(H,53,66)(H,54,65)(H4,42,43,55)(H4,44,45,56)(H4,46,47,57)(H4,48,49,58)
InChIKeyNEMMYEYFAIWZPA-UHFFFAOYSA-N
MW1004.91 g/mol
LogP-6.14
Rot. Bonds22

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-hydroxy-2-[N-[(2-hydroxy-5-methoxyphenyl)methyl]-4-nitro-2-(trifluoromethyl)anilino]acetyl]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-hydroxy-2-[N-[(2-hydroxy-5-methoxyphenyl)methyl]-4-nitro-2-(trifluoromethyl)anilino]acetyl]amino]-2-phenylacetamide (PubChem CID 59385933) has the molecular formula C37H47F3N20O11 and a molecular weight of 1004.91 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-hydroxy-2-[N-[(2-hydroxy-5-methoxyphenyl)methyl]-4-nitro-2-(trifluoromethyl)anilino]acetyl]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-hydroxy-2-[N-[(2-hydroxy-5-methoxyphenyl)methyl]-4-nitro-2-(trifluoromethyl)anilino]acetyl]amino]-2-phenylacetamide
PubChem CID59385933
Molecular FormulaC37H47F3N20O11
Molecular Weight1004.91 g/mol
Exact Mass1004.37
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-hydroxy-2-[N-[(2-hydroxy-5-methoxyphenyl)methyl]-4-nitro-2-(trifluoromethyl)anilino]acetyl]amino]-2-phenylacetamide
SMILESCOc1ccc(O)c(CN(c2ccc([N+](=O)[O-])cc2C(F)(F)F)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)c1
InChIInChI=1S/C37H47F3N20O11/c1-71-17-8-10-20(61)15(11-17)13-59(19-9-7-16(60(69)70)12-18(19)37(38,39)40)32(68)31(67)50-21(14-5-3-2-4-6-14)27(63)52-24(56-34(44)45)29(65)54-26(58-36(48)49)30(66)53-25(57-35(46)47)28(64)51-23(22(41)62)55-33(42)43/h2-12,21,23-26,32,61,68H,13H2,1H3,(H2,41,62)(H,50,67)(H,51,64)(H,52,63)(H,53,66)(H,54,65)(H4,42,43,55)(H4,44,45,56)(H4,46,47,57)(H4,48,49,58)
InChIKeyNEMMYEYFAIWZPA-UHFFFAOYSA-N
XLogP-6.14
TPSA542.26 Ų
H-Bond Donors16
H-Bond Acceptors16
Rotatable Bonds22
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001004.91
LogP ≤ 5-6.14
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'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'}

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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-hydroxy-2-[N-[(2-hydroxy-5-methoxyphenyl)methyl]-4-nitro-2-(trifluoromethyl)anilino]acetyl]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-hydroxy-2-[N-[(2-hydroxy-5-methoxyphenyl)methyl]-4-nitro-2-(trifluoromethyl)anilino]acetyl]amino]-2-phenylacetamide (CID 59385933) 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-hydroxy-2-[N-[(2-hydroxy-5-methoxyphenyl)methyl]-4-nitro-2-(trifluoromethyl)anilino]acetyl]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-hydroxy-2-[N-[(2-hydroxy-5-methoxyphenyl)methyl]-4-nitro-2-(trifluoromethyl)anilino]acetyl]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-hydroxy-2-[N-[(2-hydroxy-5-methoxyphenyl)methyl]-4-nitro-2-(trifluoromethyl)anilino]acetyl]amino]-2-phenylacetamide is COc1ccc(O)c(CN(c2ccc([N+](=O)[O-])cc2C(F)(F)F)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)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-hydroxy-2-[N-[(2-hydroxy-5-methoxyphenyl)methyl]-4-nitro-2-(trifluoromethyl)anilino]acetyl]amino]-2-phenylacetamide?
The InChIKey is NEMMYEYFAIWZPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47F3N20O11/c1-71-17-8-10-20(61)15(11-17)13-59(19-9-7-16(60(69)70)12-18(19)37(38,39)40)32(68)31(67)50-21(14-5-3-2-4-6-14)27(63)52-24(56-34(44)45)29(65)54-26(58-36(48)49)30(66)53-25(57-35(46)47)28(64)51-23(22(41)62)55-33(42)43/h2-12,21,23-26,32,61,68H,13H2,1H3,(H2,41,62)(H,50,67)(H,51,64)(H,52,63)(H,53,66)(H,54,65)(H4,42,43,55)(H4,44,45,56)(H4,46,47,57)(H4,48,49,58).
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-hydroxy-2-[N-[(2-hydroxy-5-methoxyphenyl)methyl]-4-nitro-2-(trifluoromethyl)anilino]acetyl]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-hydroxy-2-[N-[(2-hydroxy-5-methoxyphenyl)methyl]-4-nitro-2-(trifluoromethyl)anilino]acetyl]amino]-2-phenylacetamide has a molecular weight of 1004.91 g/mol, XLogP of -6.14, 22 rotatable bonds, 16 hydrogen bond donors, and 16 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-hydroxy-2-[N-[(2-hydroxy-5-methoxyphenyl)methyl]-4-nitro-2-(trifluoromethyl)anilino]acetyl]amino]-2-phenylacetamide is sourced from PubChem (CID 59385933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).