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-[8,10b-dihydropyren-4-ylmethyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-2-hydroxyacetyl]amino]-2-phenylacetamide

C45H50N22O10 — CID 59385864

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-[8,10b-dihydropyren-4-ylmethyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-2-hydroxyacetyl]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(CC1=C2C=CC=C3C=CC4=C(C(=C1)C=CC4)C32)c1ccc([N+](=O)[O-])c2nonc12)c1ccccc1
InChIInChI=1S/C45H50N22O10/c46-31(68)32(60-42(47)48)56-37(70)34(62-44(51)52)58-39(72)35(63-45(53)54)59-38(71)33(61-43(49)50)57-36(69)28(20-6-2-1-3-7-20)55-40(73)41(74)66(24-14-15-25(67(75)76)30-29(24)64-77-65-30)17-22-16-21-10-4-8-18-12-13-19-9-5-11-23(22)27(19)26(18)21/h1-7,9-16,27-28,32-35,41,74H,8,17H2,(H2,46,68)(H,55,73)(H,56,70)(H,57,69)(H,58,72)(H,59,71)(H4,47,48,60)(H4,49,50,61)(H4,51,52,62)(H4,53,54,63)
InChIKeyVWDWGWKLBGIJEM-UHFFFAOYSA-N
MW1059.04 g/mol
LogP-5.36
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-[8,10b-dihydropyren-4-ylmethyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-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-[8,10b-dihydropyren-4-ylmethyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-2-hydroxyacetyl]amino]-2-phenylacetamide (PubChem CID 59385864) has the molecular formula C45H50N22O10 and a molecular weight of 1059.04 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-[8,10b-dihydropyren-4-ylmethyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-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-[8,10b-dihydropyren-4-ylmethyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-2-hydroxyacetyl]amino]-2-phenylacetamide
PubChem CID59385864
Molecular FormulaC45H50N22O10
Molecular Weight1059.04 g/mol
Exact Mass1058.41
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-[8,10b-dihydropyren-4-ylmethyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-2-hydroxyacetyl]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(CC1=C2C=CC=C3C=CC4=C(C(=C1)C=CC4)C32)c1ccc([N+](=O)[O-])c2nonc12)c1ccccc1
InChIInChI=1S/C45H50N22O10/c46-31(68)32(60-42(47)48)56-37(70)34(62-44(51)52)58-39(72)35(63-45(53)54)59-38(71)33(61-43(49)50)57-36(69)28(20-6-2-1-3-7-20)55-40(73)41(74)66(24-14-15-25(67(75)76)30-29(24)64-77-65-30)17-22-16-21-10-4-8-18-12-13-19-9-5-11-23(22)27(19)26(18)21/h1-7,9-16,27-28,32-35,41,74H,8,17H2,(H2,46,68)(H,55,73)(H,56,70)(H,57,69)(H,58,72)(H,59,71)(H4,47,48,60)(H4,49,50,61)(H4,51,52,62)(H4,53,54,63)
InChIKeyVWDWGWKLBGIJEM-UHFFFAOYSA-N
XLogP-5.36
TPSA551.72 Ų
H-Bond Donors15
H-Bond Acceptors17
Rotatable Bonds21
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001059.04
LogP ≤ 5-5.36
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1017

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-[8,10b-dihydropyren-4-ylmethyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-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-[8,10b-dihydropyren-4-ylmethyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-2-hydroxyacetyl]amino]-2-phenylacetamide (CID 59385864) 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-[8,10b-dihydropyren-4-ylmethyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-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-[8,10b-dihydropyren-4-ylmethyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-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-[8,10b-dihydropyren-4-ylmethyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-2-hydroxyacetyl]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(CC1=C2C=CC=C3C=CC4=C(C(=C1)C=CC4)C32)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-[8,10b-dihydropyren-4-ylmethyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-2-hydroxyacetyl]amino]-2-phenylacetamide?
The InChIKey is VWDWGWKLBGIJEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H50N22O10/c46-31(68)32(60-42(47)48)56-37(70)34(62-44(51)52)58-39(72)35(63-45(53)54)59-38(71)33(61-43(49)50)57-36(69)28(20-6-2-1-3-7-20)55-40(73)41(74)66(24-14-15-25(67(75)76)30-29(24)64-77-65-30)17-22-16-21-10-4-8-18-12-13-19-9-5-11-23(22)27(19)26(18)21/h1-7,9-16,27-28,32-35,41,74H,8,17H2,(H2,46,68)(H,55,73)(H,56,70)(H,57,69)(H,58,72)(H,59,71)(H4,47,48,60)(H4,49,50,61)(H4,51,52,62)(H4,53,54,63).
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-[8,10b-dihydropyren-4-ylmethyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-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-[8,10b-dihydropyren-4-ylmethyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-2-hydroxyacetyl]amino]-2-phenylacetamide has a molecular weight of 1059.04 g/mol, XLogP of -5.36, 21 rotatable bonds, 15 hydrogen bond donors, and 17 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-[8,10b-dihydropyren-4-ylmethyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-2-hydroxyacetyl]amino]-2-phenylacetamide is sourced from PubChem (CID 59385864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).