4-[5-[8-(diaminomethylideneamino)-5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxooctan-2-yl]-2-methoxy-4-nitrophenoxy]butanoic acid

C53H81N7O19 — CID 157257055

IUPAC4-[5-[8-(diaminomethylideneamino)-5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxooctan-2-yl]-2-methoxy-4-nitrophenoxy]butanoic acid
SMILESCCN(CC)c1ccc2cc(C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NC(CCCN=C(N)N)C(=O)CC(C)c3cc(OCCCC(=O)O)c(OC)cc3[N+](=O)[O-])c(=O)oc2c1
InChIInChI=1S/C53H81N7O19/c1-5-59(6-2)40-12-11-39-34-42(52(66)79-46(39)35-40)51(65)56-15-18-71-20-22-73-24-26-75-28-30-77-32-31-76-29-27-74-25-23-72-21-19-70-17-13-49(62)58-43(9-7-14-57-53(54)55)45(61)33-38(3)41-36-48(78-16-8-10-50(63)64)47(69-4)37-44(41)60(67)68/h11-12,34-38,43H,5-10,13-33H2,1-4H3,(H,56,65)(H,58,62)(H,63,64)(H4,54,55,57)
InChIKeyGSAYPTGXIFBGFH-UHFFFAOYSA-N
MW1120.26 g/mol
LogP3.35
Rot. Bonds47

About 4-[5-[8-(diaminomethylideneamino)-5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxooctan-2-yl]-2-methoxy-4-nitrophenoxy]butanoic acid

4-[5-[8-(diaminomethylideneamino)-5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxooctan-2-yl]-2-methoxy-4-nitrophenoxy]butanoic acid (PubChem CID 157257055) has the molecular formula C53H81N7O19 and a molecular weight of 1120.26 g/mol. Its IUPAC name is 4-[5-[8-(diaminomethylideneamino)-5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxooctan-2-yl]-2-methoxy-4-nitrophenoxy]butanoic acid.

Molecular Properties

Compound Name4-[5-[8-(diaminomethylideneamino)-5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxooctan-2-yl]-2-methoxy-4-nitrophenoxy]butanoic acid
PubChem CID157257055
Molecular FormulaC53H81N7O19
Molecular Weight1120.26 g/mol
Exact Mass1119.56
IUPAC Name4-[5-[8-(diaminomethylideneamino)-5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxooctan-2-yl]-2-methoxy-4-nitrophenoxy]butanoic acid
SMILESCCN(CC)c1ccc2cc(C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NC(CCCN=C(N)N)C(=O)CC(C)c3cc(OCCCC(=O)O)c(OC)cc3[N+](=O)[O-])c(=O)oc2c1
InChIInChI=1S/C53H81N7O19/c1-5-59(6-2)40-12-11-39-34-42(52(66)79-46(39)35-40)51(65)56-15-18-71-20-22-73-24-26-75-28-30-77-32-31-76-29-27-74-25-23-72-21-19-70-17-13-49(62)58-43(9-7-14-57-53(54)55)45(61)33-38(3)41-36-48(78-16-8-10-50(63)64)47(69-4)37-44(41)60(67)68/h11-12,34-38,43H,5-10,13-33H2,1-4H3,(H,56,65)(H,58,62)(H,63,64)(H4,54,55,57)
InChIKeyGSAYPTGXIFBGFH-UHFFFAOYSA-N
XLogP3.35
TPSA345.86 Ų
H-Bond Donors5
H-Bond Acceptors20
Rotatable Bonds47
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001120.26
LogP ≤ 53.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', '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 4-[5-[8-(diaminomethylideneamino)-5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxooctan-2-yl]-2-methoxy-4-nitrophenoxy]butanoic acid with MolForge

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Related Compounds

[1-(4,5-dimethoxy-2-nitrophenyl)-2,2,2-trifluoroethyl] 7-(diethylamino)-2-oxochromene-3-carboxylate
CID 101418318
7-(diethylamino)-N-[5-(methylamino)-6-oxoheptyl]-2-oxochromene-3-carboxamide
CID 58473750
6-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 146446961
7-(diethylamino)-N-[2-(hexanoylamino)ethyl]-2-oxochromene-3-carboxamide
CID 146294501
12-[7-(diethylamino)-2-oxochromene-3-carbonyl]oxydodecanoic acid
CID 118604108
N-(5-amino-7,7-dimethyl-6-methylideneoctyl)-7-(diethylamino)-2-oxochromene-3-carboxamide
CID 123776814
N-(3-azidopropyl)-7-(diethylamino)-2-oxochromene-3-carboxamide
CID 177467285
4-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]butyl dihydrogen phosphate
CID 25193373
2-[2-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]ethoxy]ethyl 4-hydroxy-2-[2-[4-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoylamino]phenyl]ethenyl]but-2-enoate
CID 72527252
9H-fluoren-9-ylmethyl N-[(5S,8R)-1-amino-8-carbamoyl-12-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]-6-oxododecan-5-yl]carbamate
CID 160804475
2-[2-[4-[2-methoxy-5-nitro-4-(1-prop-2-enoyloxyethyl)phenoxy]butanoylamino]ethoxy]ethyl prop-2-enoate
CID 163215079
4-[[1-amino-6-[4-[4-[1-(4-aminobutanoyloxy)ethyl]-2-methoxy-5-nitrophenoxy]butanoylamino]-1-oxohexan-2-yl]amino]-3-(methylamino)-4-oxobutanoic acid
CID 176552008

Frequently Asked Questions

What is the IUPAC name of 4-[5-[8-(diaminomethylideneamino)-5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxooctan-2-yl]-2-methoxy-4-nitrophenoxy]butanoic acid?
The IUPAC name of 4-[5-[8-(diaminomethylideneamino)-5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxooctan-2-yl]-2-methoxy-4-nitrophenoxy]butanoic acid (CID 157257055) is 4-[5-[8-(diaminomethylideneamino)-5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxooctan-2-yl]-2-methoxy-4-nitrophenoxy]butanoic acid.
What is the SMILES notation for 4-[5-[8-(diaminomethylideneamino)-5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxooctan-2-yl]-2-methoxy-4-nitrophenoxy]butanoic acid?
The canonical SMILES for 4-[5-[8-(diaminomethylideneamino)-5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxooctan-2-yl]-2-methoxy-4-nitrophenoxy]butanoic acid is CCN(CC)c1ccc2cc(C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NC(CCCN=C(N)N)C(=O)CC(C)c3cc(OCCCC(=O)O)c(OC)cc3[N+](=O)[O-])c(=O)oc2c1.
What is the InChIKey of 4-[5-[8-(diaminomethylideneamino)-5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxooctan-2-yl]-2-methoxy-4-nitrophenoxy]butanoic acid?
The InChIKey is GSAYPTGXIFBGFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H81N7O19/c1-5-59(6-2)40-12-11-39-34-42(52(66)79-46(39)35-40)51(65)56-15-18-71-20-22-73-24-26-75-28-30-77-32-31-76-29-27-74-25-23-72-21-19-70-17-13-49(62)58-43(9-7-14-57-53(54)55)45(61)33-38(3)41-36-48(78-16-8-10-50(63)64)47(69-4)37-44(41)60(67)68/h11-12,34-38,43H,5-10,13-33H2,1-4H3,(H,56,65)(H,58,62)(H,63,64)(H4,54,55,57).
What are the key properties of 4-[5-[8-(diaminomethylideneamino)-5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxooctan-2-yl]-2-methoxy-4-nitrophenoxy]butanoic acid?
4-[5-[8-(diaminomethylideneamino)-5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxooctan-2-yl]-2-methoxy-4-nitrophenoxy]butanoic acid has a molecular weight of 1120.26 g/mol, XLogP of 3.35, 47 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[8-(diaminomethylideneamino)-5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxooctan-2-yl]-2-methoxy-4-nitrophenoxy]butanoic acid is sourced from PubChem (CID 157257055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).