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-[(4-hydroxyphenyl)methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]acetyl]amino]-2-phenylacetamide

C35H44N22O11 — CID 59386077

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-[(4-hydroxyphenyl)methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]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(Cc1ccc(O)cc1)c1ccc([N+](=O)[O-])c2nonc12)c1ccccc1
InChIInChI=1S/C35H44N22O11/c36-21(59)22(50-32(37)38)46-27(61)24(52-34(41)42)48-29(63)25(53-35(43)44)49-28(62)23(51-33(39)40)47-26(60)18(14-4-2-1-3-5-14)45-30(64)31(65)56(12-13-6-8-15(58)9-7-13)16-10-11-17(57(66)67)20-19(16)54-68-55-20/h1-11,18,22-25,31,58,65H,12H2,(H2,36,59)(H,45,64)(H,46,61)(H,47,60)(H,48,63)(H,49,62)(H4,37,38,50)(H4,39,40,51)(H4,41,42,52)(H4,43,44,53)
InChIKeyJYORWNZRXJLXPE-UHFFFAOYSA-N
MW948.88 g/mol
LogP-7.63
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-[(4-hydroxyphenyl)methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]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-[(4-hydroxyphenyl)methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]acetyl]amino]-2-phenylacetamide (PubChem CID 59386077) has the molecular formula C35H44N22O11 and a molecular weight of 948.88 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-[(4-hydroxyphenyl)methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]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-[(4-hydroxyphenyl)methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]acetyl]amino]-2-phenylacetamide
PubChem CID59386077
Molecular FormulaC35H44N22O11
Molecular Weight948.88 g/mol
Exact Mass948.36
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-[(4-hydroxyphenyl)methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]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(Cc1ccc(O)cc1)c1ccc([N+](=O)[O-])c2nonc12)c1ccccc1
InChIInChI=1S/C35H44N22O11/c36-21(59)22(50-32(37)38)46-27(61)24(52-34(41)42)48-29(63)25(53-35(43)44)49-28(62)23(51-33(39)40)47-26(60)18(14-4-2-1-3-5-14)45-30(64)31(65)56(12-13-6-8-15(58)9-7-13)16-10-11-17(57(66)67)20-19(16)54-68-55-20/h1-11,18,22-25,31,58,65H,12H2,(H2,36,59)(H,45,64)(H,46,61)(H,47,60)(H,48,63)(H,49,62)(H4,37,38,50)(H4,39,40,51)(H4,41,42,52)(H4,43,44,53)
InChIKeyJYORWNZRXJLXPE-UHFFFAOYSA-N
XLogP-7.63
TPSA571.95 Ų
H-Bond Donors16
H-Bond Acceptors18
Rotatable Bonds21
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500948.88
LogP ≤ 5-7.63
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1018

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-hydroxy-2-[(4-hydroxyphenyl)methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]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-[(4-hydroxyphenyl)methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]acetyl]amino]-2-phenylacetamide (CID 59386077) 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-[(4-hydroxyphenyl)methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]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-[(4-hydroxyphenyl)methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]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-[(4-hydroxyphenyl)methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]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(Cc1ccc(O)cc1)c1ccc([N+](=O)[O-])c2nonc12)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-[(4-hydroxyphenyl)methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]acetyl]amino]-2-phenylacetamide?
The InChIKey is JYORWNZRXJLXPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44N22O11/c36-21(59)22(50-32(37)38)46-27(61)24(52-34(41)42)48-29(63)25(53-35(43)44)49-28(62)23(51-33(39)40)47-26(60)18(14-4-2-1-3-5-14)45-30(64)31(65)56(12-13-6-8-15(58)9-7-13)16-10-11-17(57(66)67)20-19(16)54-68-55-20/h1-11,18,22-25,31,58,65H,12H2,(H2,36,59)(H,45,64)(H,46,61)(H,47,60)(H,48,63)(H,49,62)(H4,37,38,50)(H4,39,40,51)(H4,41,42,52)(H4,43,44,53).
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-[(4-hydroxyphenyl)methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]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-[(4-hydroxyphenyl)methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]acetyl]amino]-2-phenylacetamide has a molecular weight of 948.88 g/mol, XLogP of -7.63, 21 rotatable bonds, 16 hydrogen bond donors, and 18 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-[(4-hydroxyphenyl)methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]acetyl]amino]-2-phenylacetamide is sourced from PubChem (CID 59386077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).