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-hydroxynaphthalen-1-yl)methyl]-4-nitro-2-(trifluoromethyl)anilino]acetyl]amino]-2-phenylacetamide

C40H47F3N20O10 — CID 59385938

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-hydroxynaphthalen-1-yl)methyl]-4-nitro-2-(trifluoromethyl)anilino]acetyl]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(Cc1c(O)ccc2ccccc12)c1ccc([N+](=O)[O-])cc1C(F)(F)F)c1ccccc1
InChIInChI=1S/C40H47F3N20O10/c41-40(42,43)21-14-18(63(72)73)11-12-22(21)62(15-20-19-9-5-4-6-16(19)10-13-23(20)64)35(71)34(70)53-24(17-7-2-1-3-8-17)30(66)55-27(59-37(47)48)32(68)57-29(61-39(51)52)33(69)56-28(60-38(49)50)31(67)54-26(25(44)65)58-36(45)46/h1-14,24,26-29,35,64,71H,15H2,(H2,44,65)(H,53,70)(H,54,67)(H,55,66)(H,56,69)(H,57,68)(H4,45,46,58)(H4,47,48,59)(H4,49,50,60)(H4,51,52,61)
InChIKeyBHZZPSDYYPRAHH-UHFFFAOYSA-N
MW1024.94 g/mol
LogP-5.00
Rot. Bonds21

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-hydroxynaphthalen-1-yl)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-hydroxynaphthalen-1-yl)methyl]-4-nitro-2-(trifluoromethyl)anilino]acetyl]amino]-2-phenylacetamide (PubChem CID 59385938) has the molecular formula C40H47F3N20O10 and a molecular weight of 1024.94 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-hydroxy-2-[N-[(2-hydroxynaphthalen-1-yl)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-hydroxynaphthalen-1-yl)methyl]-4-nitro-2-(trifluoromethyl)anilino]acetyl]amino]-2-phenylacetamide
PubChem CID59385938
Molecular FormulaC40H47F3N20O10
Molecular Weight1024.94 g/mol
Exact Mass1024.37
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-hydroxynaphthalen-1-yl)methyl]-4-nitro-2-(trifluoromethyl)anilino]acetyl]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(Cc1c(O)ccc2ccccc12)c1ccc([N+](=O)[O-])cc1C(F)(F)F)c1ccccc1
InChIInChI=1S/C40H47F3N20O10/c41-40(42,43)21-14-18(63(72)73)11-12-22(21)62(15-20-19-9-5-4-6-16(19)10-13-23(20)64)35(71)34(70)53-24(17-7-2-1-3-8-17)30(66)55-27(59-37(47)48)32(68)57-29(61-39(51)52)33(69)56-28(60-38(49)50)31(67)54-26(25(44)65)58-36(45)46/h1-14,24,26-29,35,64,71H,15H2,(H2,44,65)(H,53,70)(H,54,67)(H,55,66)(H,56,69)(H,57,68)(H4,45,46,58)(H4,47,48,59)(H4,49,50,60)(H4,51,52,61)
InChIKeyBHZZPSDYYPRAHH-UHFFFAOYSA-N
XLogP-5.00
TPSA533.03 Ų
H-Bond Donors16
H-Bond Acceptors15
Rotatable Bonds21
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001024.94
LogP ≤ 5-5.00
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1015

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-hydroxynaphthalen-1-yl)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-hydroxynaphthalen-1-yl)methyl]-4-nitro-2-(trifluoromethyl)anilino]acetyl]amino]-2-phenylacetamide (CID 59385938) 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-hydroxynaphthalen-1-yl)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-hydroxynaphthalen-1-yl)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-hydroxynaphthalen-1-yl)methyl]-4-nitro-2-(trifluoromethyl)anilino]acetyl]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(Cc1c(O)ccc2ccccc12)c1ccc([N+](=O)[O-])cc1C(F)(F)F)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-hydroxy-2-[N-[(2-hydroxynaphthalen-1-yl)methyl]-4-nitro-2-(trifluoromethyl)anilino]acetyl]amino]-2-phenylacetamide?
The InChIKey is BHZZPSDYYPRAHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H47F3N20O10/c41-40(42,43)21-14-18(63(72)73)11-12-22(21)62(15-20-19-9-5-4-6-16(19)10-13-23(20)64)35(71)34(70)53-24(17-7-2-1-3-8-17)30(66)55-27(59-37(47)48)32(68)57-29(61-39(51)52)33(69)56-28(60-38(49)50)31(67)54-26(25(44)65)58-36(45)46/h1-14,24,26-29,35,64,71H,15H2,(H2,44,65)(H,53,70)(H,54,67)(H,55,66)(H,56,69)(H,57,68)(H4,45,46,58)(H4,47,48,59)(H4,49,50,60)(H4,51,52,61).
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-hydroxynaphthalen-1-yl)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-hydroxynaphthalen-1-yl)methyl]-4-nitro-2-(trifluoromethyl)anilino]acetyl]amino]-2-phenylacetamide has a molecular weight of 1024.94 g/mol, XLogP of -5.00, 21 rotatable bonds, 16 hydrogen bond donors, and 15 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-hydroxynaphthalen-1-yl)methyl]-4-nitro-2-(trifluoromethyl)anilino]acetyl]amino]-2-phenylacetamide is sourced from PubChem (CID 59385938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).