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

C39H46N22O11 — CID 59385723

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-[(2-hydroxynaphthalen-1-yl)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(Cc1c(O)ccc2ccccc12)c1ccc([N+](=O)[O-])c2nonc12)c1ccccc1
InChIInChI=1S/C39H46N22O11/c40-25(63)26(54-36(41)42)50-31(65)28(56-38(45)46)52-33(67)29(57-39(47)48)53-32(66)27(55-37(43)44)51-30(64)22(16-7-2-1-3-8-16)49-34(68)35(69)60(14-18-17-9-5-4-6-15(17)10-13-21(18)62)19-11-12-20(61(70)71)24-23(19)58-72-59-24/h1-13,22,26-29,35,62,69H,14H2,(H2,40,63)(H,49,68)(H,50,65)(H,51,64)(H,52,67)(H,53,66)(H4,41,42,54)(H4,43,44,55)(H4,45,46,56)(H4,47,48,57)
InChIKeyAVKBCCIFTPVNLJ-UHFFFAOYSA-N
MW998.94 g/mol
LogP-6.48
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-[(2-hydroxynaphthalen-1-yl)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-[(2-hydroxynaphthalen-1-yl)methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]acetyl]amino]-2-phenylacetamide (PubChem CID 59385723) has the molecular formula C39H46N22O11 and a molecular weight of 998.94 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-[(2-hydroxynaphthalen-1-yl)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-[(2-hydroxynaphthalen-1-yl)methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]acetyl]amino]-2-phenylacetamide
PubChem CID59385723
Molecular FormulaC39H46N22O11
Molecular Weight998.94 g/mol
Exact Mass998.37
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-[(2-hydroxynaphthalen-1-yl)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(Cc1c(O)ccc2ccccc12)c1ccc([N+](=O)[O-])c2nonc12)c1ccccc1
InChIInChI=1S/C39H46N22O11/c40-25(63)26(54-36(41)42)50-31(65)28(56-38(45)46)52-33(67)29(57-39(47)48)53-32(66)27(55-37(43)44)51-30(64)22(16-7-2-1-3-8-16)49-34(68)35(69)60(14-18-17-9-5-4-6-15(17)10-13-21(18)62)19-11-12-20(61(70)71)24-23(19)58-72-59-24/h1-13,22,26-29,35,62,69H,14H2,(H2,40,63)(H,49,68)(H,50,65)(H,51,64)(H,52,67)(H,53,66)(H4,41,42,54)(H4,43,44,55)(H4,45,46,56)(H4,47,48,57)
InChIKeyAVKBCCIFTPVNLJ-UHFFFAOYSA-N
XLogP-6.48
TPSA571.95 Ų
H-Bond Donors16
H-Bond Acceptors18
Rotatable Bonds21
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500998.94
LogP ≤ 5-6.48
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1018

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-[(2-hydroxynaphthalen-1-yl)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-[(2-hydroxynaphthalen-1-yl)methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]acetyl]amino]-2-phenylacetamide (CID 59385723) 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-[(2-hydroxynaphthalen-1-yl)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-[(2-hydroxynaphthalen-1-yl)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-[(2-hydroxynaphthalen-1-yl)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(Cc1c(O)ccc2ccccc12)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-[(2-hydroxynaphthalen-1-yl)methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]acetyl]amino]-2-phenylacetamide?
The InChIKey is AVKBCCIFTPVNLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46N22O11/c40-25(63)26(54-36(41)42)50-31(65)28(56-38(45)46)52-33(67)29(57-39(47)48)53-32(66)27(55-37(43)44)51-30(64)22(16-7-2-1-3-8-16)49-34(68)35(69)60(14-18-17-9-5-4-6-15(17)10-13-21(18)62)19-11-12-20(61(70)71)24-23(19)58-72-59-24/h1-13,22,26-29,35,62,69H,14H2,(H2,40,63)(H,49,68)(H,50,65)(H,51,64)(H,52,67)(H,53,66)(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-hydroxy-2-[(2-hydroxynaphthalen-1-yl)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-[(2-hydroxynaphthalen-1-yl)methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]acetyl]amino]-2-phenylacetamide has a molecular weight of 998.94 g/mol, XLogP of -6.48, 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-[(2-hydroxynaphthalen-1-yl)methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]acetyl]amino]-2-phenylacetamide is sourced from PubChem (CID 59385723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).