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-nitro-2,1,3-benzoxadiazol-7-yl)amino]acetyl]amino]-2-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]acetamide

C33H41N23O14 — CID 59386007

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-nitro-2,1,3-benzoxadiazol-7-yl)amino]acetyl]amino]-2-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]acetamide
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)Cc1cc(=O)oc2cc(O)ccc12)NC(=O)C(O)Nc1ccc([N+](=O)[O-])c2nonc12
InChIInChI=1S/C33H41N23O14/c34-18(60)19(50-30(35)36)45-25(62)21(51-31(37)38)47-27(64)23(53-33(41)42)48-26(63)22(52-32(39)40)46-24(61)20(44-14(58)5-8-6-15(59)69-13-7-9(57)1-2-10(8)13)49-29(66)28(65)43-11-3-4-12(56(67)68)17-16(11)54-70-55-17/h1-4,6-7,19-23,28,43,57,65H,5H2,(H2,34,60)(H,44,58)(H,45,62)(H,46,61)(H,47,64)(H,48,63)(H,49,66)(H4,35,36,50)(H4,37,38,51)(H4,39,40,52)(H4,41,42,53)
InChIKeyQPBUFCQKDFDZRI-UHFFFAOYSA-N
MW983.84 g/mol
LogP-10.18
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-nitro-2,1,3-benzoxadiazol-7-yl)amino]acetyl]amino]-2-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]acetamide

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-nitro-2,1,3-benzoxadiazol-7-yl)amino]acetyl]amino]-2-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]acetamide (PubChem CID 59386007) has the molecular formula C33H41N23O14 and a molecular weight of 983.84 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-nitro-2,1,3-benzoxadiazol-7-yl)amino]acetyl]amino]-2-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]acetamide.

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-nitro-2,1,3-benzoxadiazol-7-yl)amino]acetyl]amino]-2-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]acetamide
PubChem CID59386007
Molecular FormulaC33H41N23O14
Molecular Weight983.84 g/mol
Exact Mass983.32
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-nitro-2,1,3-benzoxadiazol-7-yl)amino]acetyl]amino]-2-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]acetamide
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)Cc1cc(=O)oc2cc(O)ccc12)NC(=O)C(O)Nc1ccc([N+](=O)[O-])c2nonc12
InChIInChI=1S/C33H41N23O14/c34-18(60)19(50-30(35)36)45-25(62)21(51-31(37)38)47-27(64)23(53-33(41)42)48-26(63)22(52-32(39)40)46-24(61)20(44-14(58)5-8-6-15(59)69-13-7-9(57)1-2-10(8)13)49-29(66)28(65)43-11-3-4-12(56(67)68)17-16(11)54-70-55-17/h1-4,6-7,19-23,28,43,57,65H,5H2,(H2,34,60)(H,44,58)(H,45,62)(H,46,61)(H,47,64)(H,48,63)(H,49,66)(H4,35,36,50)(H4,37,38,51)(H4,39,40,52)(H4,41,42,53)
InChIKeyQPBUFCQKDFDZRI-UHFFFAOYSA-N
XLogP-10.18
TPSA640.05 Ų
H-Bond Donors18
H-Bond Acceptors21
Rotatable Bonds21
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500983.84
LogP ≤ 5-10.18
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', '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'}

Analyze 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-nitro-2,1,3-benzoxadiazol-7-yl)amino]acetyl]amino]-2-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]acetamide with MolForge

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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-nitro-2,1,3-benzoxadiazol-7-yl)amino]acetyl]amino]-2-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]acetamide?
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-nitro-2,1,3-benzoxadiazol-7-yl)amino]acetyl]amino]-2-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]acetamide (CID 59386007) 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-nitro-2,1,3-benzoxadiazol-7-yl)amino]acetyl]amino]-2-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]acetamide.
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-nitro-2,1,3-benzoxadiazol-7-yl)amino]acetyl]amino]-2-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]acetamide?
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-nitro-2,1,3-benzoxadiazol-7-yl)amino]acetyl]amino]-2-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]acetamide 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)Cc1cc(=O)oc2cc(O)ccc12)NC(=O)C(O)Nc1ccc([N+](=O)[O-])c2nonc12.
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-nitro-2,1,3-benzoxadiazol-7-yl)amino]acetyl]amino]-2-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]acetamide?
The InChIKey is QPBUFCQKDFDZRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N23O14/c34-18(60)19(50-30(35)36)45-25(62)21(51-31(37)38)47-27(64)23(53-33(41)42)48-26(63)22(52-32(39)40)46-24(61)20(44-14(58)5-8-6-15(59)69-13-7-9(57)1-2-10(8)13)49-29(66)28(65)43-11-3-4-12(56(67)68)17-16(11)54-70-55-17/h1-4,6-7,19-23,28,43,57,65H,5H2,(H2,34,60)(H,44,58)(H,45,62)(H,46,61)(H,47,64)(H,48,63)(H,49,66)(H4,35,36,50)(H4,37,38,51)(H4,39,40,52)(H4,41,42,53).
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-nitro-2,1,3-benzoxadiazol-7-yl)amino]acetyl]amino]-2-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]acetamide?
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-nitro-2,1,3-benzoxadiazol-7-yl)amino]acetyl]amino]-2-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]acetamide has a molecular weight of 983.84 g/mol, XLogP of -10.18, 21 rotatable bonds, 18 hydrogen bond donors, and 21 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-nitro-2,1,3-benzoxadiazol-7-yl)amino]acetyl]amino]-2-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]acetamide is sourced from PubChem (CID 59386007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).