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)-propylamino]acetyl]amino]-2-phenylacetamide

C31H44N22O10 — CID 59385924

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)-propylamino]acetyl]amino]-2-phenylacetamide
SMILESCCCN(c1ccc([N+](=O)[O-])c2nonc12)C(O)C(=O)NC(C(=O)NC(N=C(N)N)C(=O)NC(N=C(N)N)C(=O)NC(N=C(N)N)C(=O)NC(N=C(N)N)C(N)=O)c1ccccc1
InChIInChI=1S/C31H44N22O10/c1-2-10-52(12-8-9-13(53(61)62)16-15(12)50-63-51-16)27(60)26(59)41-14(11-6-4-3-5-7-11)22(55)43-19(47-29(35)36)24(57)45-21(49-31(39)40)25(58)44-20(48-30(37)38)23(56)42-18(17(32)54)46-28(33)34/h3-9,14,18-21,27,60H,2,10H2,1H3,(H2,32,54)(H,41,59)(H,42,56)(H,43,55)(H,44,58)(H,45,57)(H4,33,34,46)(H4,35,36,47)(H4,37,38,48)(H4,39,40,49)
InChIKeyQKGVBMVNRHAUTB-UHFFFAOYSA-N
MW884.84 g/mol
LogP-8.13
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)-propylamino]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-nitro-2,1,3-benzoxadiazol-7-yl)-propylamino]acetyl]amino]-2-phenylacetamide (PubChem CID 59385924) has the molecular formula C31H44N22O10 and a molecular weight of 884.84 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)-propylamino]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-nitro-2,1,3-benzoxadiazol-7-yl)-propylamino]acetyl]amino]-2-phenylacetamide
PubChem CID59385924
Molecular FormulaC31H44N22O10
Molecular Weight884.84 g/mol
Exact Mass884.36
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-nitro-2,1,3-benzoxadiazol-7-yl)-propylamino]acetyl]amino]-2-phenylacetamide
SMILESCCCN(c1ccc([N+](=O)[O-])c2nonc12)C(O)C(=O)NC(C(=O)NC(N=C(N)N)C(=O)NC(N=C(N)N)C(=O)NC(N=C(N)N)C(=O)NC(N=C(N)N)C(N)=O)c1ccccc1
InChIInChI=1S/C31H44N22O10/c1-2-10-52(12-8-9-13(53(61)62)16-15(12)50-63-51-16)27(60)26(59)41-14(11-6-4-3-5-7-11)22(55)43-19(47-29(35)36)24(57)45-21(49-31(39)40)25(58)44-20(48-30(37)38)23(56)42-18(17(32)54)46-28(33)34/h3-9,14,18-21,27,60H,2,10H2,1H3,(H2,32,54)(H,41,59)(H,42,56)(H,43,55)(H,44,58)(H,45,57)(H4,33,34,46)(H4,35,36,47)(H4,37,38,48)(H4,39,40,49)
InChIKeyQKGVBMVNRHAUTB-UHFFFAOYSA-N
XLogP-8.13
TPSA551.72 Ų
H-Bond Donors15
H-Bond Acceptors17
Rotatable Bonds21
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500884.84
LogP ≤ 5-8.13
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-hydroxy-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)-propylamino]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-nitro-2,1,3-benzoxadiazol-7-yl)-propylamino]acetyl]amino]-2-phenylacetamide (CID 59385924) 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)-propylamino]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-nitro-2,1,3-benzoxadiazol-7-yl)-propylamino]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-nitro-2,1,3-benzoxadiazol-7-yl)-propylamino]acetyl]amino]-2-phenylacetamide is CCCN(c1ccc([N+](=O)[O-])c2nonc12)C(O)C(=O)NC(C(=O)NC(N=C(N)N)C(=O)NC(N=C(N)N)C(=O)NC(N=C(N)N)C(=O)NC(N=C(N)N)C(N)=O)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-nitro-2,1,3-benzoxadiazol-7-yl)-propylamino]acetyl]amino]-2-phenylacetamide?
The InChIKey is QKGVBMVNRHAUTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N22O10/c1-2-10-52(12-8-9-13(53(61)62)16-15(12)50-63-51-16)27(60)26(59)41-14(11-6-4-3-5-7-11)22(55)43-19(47-29(35)36)24(57)45-21(49-31(39)40)25(58)44-20(48-30(37)38)23(56)42-18(17(32)54)46-28(33)34/h3-9,14,18-21,27,60H,2,10H2,1H3,(H2,32,54)(H,41,59)(H,42,56)(H,43,55)(H,44,58)(H,45,57)(H4,33,34,46)(H4,35,36,47)(H4,37,38,48)(H4,39,40,49).
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)-propylamino]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-nitro-2,1,3-benzoxadiazol-7-yl)-propylamino]acetyl]amino]-2-phenylacetamide has a molecular weight of 884.84 g/mol, XLogP of -8.13, 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-hydroxy-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)-propylamino]acetyl]amino]-2-phenylacetamide is sourced from PubChem (CID 59385924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).