N-(2-aminoethyl)-5-(diaminomethylideneamino)-2-[[2-[6-[2-[[5-(diaminomethylideneamino)-1-[2-(methylamino)ethylamino]-1-oxopentan-2-yl]amino]-2-oxoethoxy]-8-hydroxy-2-methoxy-1,7-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxyacetyl]amino]pentanamide

C45H68N12O10 — CID 89435336

IUPACN-(2-aminoethyl)-5-(diaminomethylideneamino)-2-[[2-[6-[2-[[5-(diaminomethylideneamino)-1-[2-(methylamino)ethylamino]-1-oxopentan-2-yl]amino]-2-oxoethoxy]-8-hydroxy-2-methoxy-1,7-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxyacetyl]amino]pentanamide
SMILESCNCCNC(=O)C(CCCN=C(N)N)NC(=O)COc1cc2oc3cc(OCC(=O)NC(CCCN=C(N)N)C(=O)NCCN)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C
InChIInChI=1S/C45H68N12O10/c1-25(2)11-13-27-31(65-23-35(58)57-30(10-8-17-55-45(49)50)43(63)53-20-19-51-5)21-33-38(39(27)60)40(61)37-28(14-12-26(3)4)41(64-6)34(22-32(37)67-33)66-24-36(59)56-29(42(62)52-18-15-46)9-7-16-54-44(47)48/h11-12,21-22,29-30,51,60H,7-10,13-20,23-24,46H2,1-6H3,(H,52,62)(H,53,63)(H,56,59)(H,57,58)(H4,47,48,54)(H4,49,50,55)
InChIKeyDXQCCAOTHKJNPV-UHFFFAOYSA-N
MW937.11 g/mol
LogP-0.08
Rot. Bonds28

About N-(2-aminoethyl)-5-(diaminomethylideneamino)-2-[[2-[6-[2-[[5-(diaminomethylideneamino)-1-[2-(methylamino)ethylamino]-1-oxopentan-2-yl]amino]-2-oxoethoxy]-8-hydroxy-2-methoxy-1,7-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxyacetyl]amino]pentanamide

N-(2-aminoethyl)-5-(diaminomethylideneamino)-2-[[2-[6-[2-[[5-(diaminomethylideneamino)-1-[2-(methylamino)ethylamino]-1-oxopentan-2-yl]amino]-2-oxoethoxy]-8-hydroxy-2-methoxy-1,7-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxyacetyl]amino]pentanamide (PubChem CID 89435336) has the molecular formula C45H68N12O10 and a molecular weight of 937.11 g/mol. Its IUPAC name is N-(2-aminoethyl)-5-(diaminomethylideneamino)-2-[[2-[6-[2-[[5-(diaminomethylideneamino)-1-[2-(methylamino)ethylamino]-1-oxopentan-2-yl]amino]-2-oxoethoxy]-8-hydroxy-2-methoxy-1,7-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxyacetyl]amino]pentanamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-5-(diaminomethylideneamino)-2-[[2-[6-[2-[[5-(diaminomethylideneamino)-1-[2-(methylamino)ethylamino]-1-oxopentan-2-yl]amino]-2-oxoethoxy]-8-hydroxy-2-methoxy-1,7-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxyacetyl]amino]pentanamide
PubChem CID89435336
Molecular FormulaC45H68N12O10
Molecular Weight937.11 g/mol
Exact Mass936.52
IUPAC NameN-(2-aminoethyl)-5-(diaminomethylideneamino)-2-[[2-[6-[2-[[5-(diaminomethylideneamino)-1-[2-(methylamino)ethylamino]-1-oxopentan-2-yl]amino]-2-oxoethoxy]-8-hydroxy-2-methoxy-1,7-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxyacetyl]amino]pentanamide
SMILESCNCCNC(=O)C(CCCN=C(N)N)NC(=O)COc1cc2oc3cc(OCC(=O)NC(CCCN=C(N)N)C(=O)NCCN)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C
InChIInChI=1S/C45H68N12O10/c1-25(2)11-13-27-31(65-23-35(58)57-30(10-8-17-55-45(49)50)43(63)53-20-19-51-5)21-33-38(39(27)60)40(61)37-28(14-12-26(3)4)41(64-6)34(22-32(37)67-33)66-24-36(59)56-29(42(62)52-18-15-46)9-7-16-54-44(47)48/h11-12,21-22,29-30,51,60H,7-10,13-20,23-24,46H2,1-6H3,(H,52,62)(H,53,63)(H,56,59)(H,57,58)(H4,47,48,54)(H4,49,50,55)
InChIKeyDXQCCAOTHKJNPV-UHFFFAOYSA-N
XLogP-0.08
TPSA361.38 Ų
H-Bond Donors11
H-Bond Acceptors14
Rotatable Bonds28
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500937.11
LogP ≤ 5-0.08
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze N-(2-aminoethyl)-5-(diaminomethylideneamino)-2-[[2-[6-[2-[[5-(diaminomethylideneamino)-1-[2-(methylamino)ethylamino]-1-oxopentan-2-yl]amino]-2-oxoethoxy]-8-hydroxy-2-methoxy-1,7-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxyacetyl]amino]pentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-5-(diaminomethylideneamino)-2-[[2-[6-[2-[[5-(diaminomethylideneamino)-1-[2-(methylamino)ethylamino]-1-oxopentan-2-yl]amino]-2-oxoethoxy]-8-hydroxy-2-methoxy-1,7-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxyacetyl]amino]pentanamide?
The IUPAC name of N-(2-aminoethyl)-5-(diaminomethylideneamino)-2-[[2-[6-[2-[[5-(diaminomethylideneamino)-1-[2-(methylamino)ethylamino]-1-oxopentan-2-yl]amino]-2-oxoethoxy]-8-hydroxy-2-methoxy-1,7-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxyacetyl]amino]pentanamide (CID 89435336) is N-(2-aminoethyl)-5-(diaminomethylideneamino)-2-[[2-[6-[2-[[5-(diaminomethylideneamino)-1-[2-(methylamino)ethylamino]-1-oxopentan-2-yl]amino]-2-oxoethoxy]-8-hydroxy-2-methoxy-1,7-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxyacetyl]amino]pentanamide.
What is the SMILES notation for N-(2-aminoethyl)-5-(diaminomethylideneamino)-2-[[2-[6-[2-[[5-(diaminomethylideneamino)-1-[2-(methylamino)ethylamino]-1-oxopentan-2-yl]amino]-2-oxoethoxy]-8-hydroxy-2-methoxy-1,7-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxyacetyl]amino]pentanamide?
The canonical SMILES for N-(2-aminoethyl)-5-(diaminomethylideneamino)-2-[[2-[6-[2-[[5-(diaminomethylideneamino)-1-[2-(methylamino)ethylamino]-1-oxopentan-2-yl]amino]-2-oxoethoxy]-8-hydroxy-2-methoxy-1,7-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxyacetyl]amino]pentanamide is CNCCNC(=O)C(CCCN=C(N)N)NC(=O)COc1cc2oc3cc(OCC(=O)NC(CCCN=C(N)N)C(=O)NCCN)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C.
What is the InChIKey of N-(2-aminoethyl)-5-(diaminomethylideneamino)-2-[[2-[6-[2-[[5-(diaminomethylideneamino)-1-[2-(methylamino)ethylamino]-1-oxopentan-2-yl]amino]-2-oxoethoxy]-8-hydroxy-2-methoxy-1,7-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxyacetyl]amino]pentanamide?
The InChIKey is DXQCCAOTHKJNPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H68N12O10/c1-25(2)11-13-27-31(65-23-35(58)57-30(10-8-17-55-45(49)50)43(63)53-20-19-51-5)21-33-38(39(27)60)40(61)37-28(14-12-26(3)4)41(64-6)34(22-32(37)67-33)66-24-36(59)56-29(42(62)52-18-15-46)9-7-16-54-44(47)48/h11-12,21-22,29-30,51,60H,7-10,13-20,23-24,46H2,1-6H3,(H,52,62)(H,53,63)(H,56,59)(H,57,58)(H4,47,48,54)(H4,49,50,55).
What are the key properties of N-(2-aminoethyl)-5-(diaminomethylideneamino)-2-[[2-[6-[2-[[5-(diaminomethylideneamino)-1-[2-(methylamino)ethylamino]-1-oxopentan-2-yl]amino]-2-oxoethoxy]-8-hydroxy-2-methoxy-1,7-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxyacetyl]amino]pentanamide?
N-(2-aminoethyl)-5-(diaminomethylideneamino)-2-[[2-[6-[2-[[5-(diaminomethylideneamino)-1-[2-(methylamino)ethylamino]-1-oxopentan-2-yl]amino]-2-oxoethoxy]-8-hydroxy-2-methoxy-1,7-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxyacetyl]amino]pentanamide has a molecular weight of 937.11 g/mol, XLogP of -0.08, 28 rotatable bonds, 11 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-5-(diaminomethylideneamino)-2-[[2-[6-[2-[[5-(diaminomethylideneamino)-1-[2-(methylamino)ethylamino]-1-oxopentan-2-yl]amino]-2-oxoethoxy]-8-hydroxy-2-methoxy-1,7-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxyacetyl]amino]pentanamide is sourced from PubChem (CID 89435336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).