4-[3-[[1-[[3-[[4-(diethylamino)-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]indole-4-carbonyl]amino]-3-methylbutoxy]-4-methylpentanoic acid

C54H62N6O6 — CID 123673894

IUPAC4-[3-[[1-[[3-[[4-(diethylamino)-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]indole-4-carbonyl]amino]-3-methylbutoxy]-4-methylpentanoic acid
SMILESCCN(CC)c1ccc(NC(=O)c2cccc(Cn3ccc4c(C(=O)NC(C)(C)CCOC(C)(C)CCC(=O)O)cccc43)c2)c(-c2cc(C(=O)NC3CCCc4ccccc43)ccn2)c1
InChIInChI=1S/C54H62N6O6/c1-7-59(8-2)40-22-23-46(44(34-40)47-33-39(25-29-55-47)51(64)56-45-20-12-16-37-15-9-10-18-41(37)45)57-50(63)38-17-11-14-36(32-38)35-60-30-26-42-43(19-13-21-48(42)60)52(65)58-53(3,4)28-31-66-54(5,6)27-24-49(61)62/h9-11,13-15,17-19,21-23,25-26,29-30,32-34,45H,7-8,12,16,20,24,27-28,31,35H2,1-6H3,(H,56,64)(H,57,63)(H,58,65)(H,61,62)
InChIKeyIRYQPAFJCRHPLH-UHFFFAOYSA-N
MW891.13 g/mol
LogP10.22
Rot. Bonds19

About 4-[3-[[1-[[3-[[4-(diethylamino)-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]indole-4-carbonyl]amino]-3-methylbutoxy]-4-methylpentanoic acid

4-[3-[[1-[[3-[[4-(diethylamino)-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]indole-4-carbonyl]amino]-3-methylbutoxy]-4-methylpentanoic acid (PubChem CID 123673894) has the molecular formula C54H62N6O6 and a molecular weight of 891.13 g/mol. Its IUPAC name is 4-[3-[[1-[[3-[[4-(diethylamino)-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]indole-4-carbonyl]amino]-3-methylbutoxy]-4-methylpentanoic acid.

Molecular Properties

Compound Name4-[3-[[1-[[3-[[4-(diethylamino)-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]indole-4-carbonyl]amino]-3-methylbutoxy]-4-methylpentanoic acid
PubChem CID123673894
Molecular FormulaC54H62N6O6
Molecular Weight891.13 g/mol
Exact Mass890.47
IUPAC Name4-[3-[[1-[[3-[[4-(diethylamino)-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]indole-4-carbonyl]amino]-3-methylbutoxy]-4-methylpentanoic acid
SMILESCCN(CC)c1ccc(NC(=O)c2cccc(Cn3ccc4c(C(=O)NC(C)(C)CCOC(C)(C)CCC(=O)O)cccc43)c2)c(-c2cc(C(=O)NC3CCCc4ccccc43)ccn2)c1
InChIInChI=1S/C54H62N6O6/c1-7-59(8-2)40-22-23-46(44(34-40)47-33-39(25-29-55-47)51(64)56-45-20-12-16-37-15-9-10-18-41(37)45)57-50(63)38-17-11-14-36(32-38)35-60-30-26-42-43(19-13-21-48(42)60)52(65)58-53(3,4)28-31-66-54(5,6)27-24-49(61)62/h9-11,13-15,17-19,21-23,25-26,29-30,32-34,45H,7-8,12,16,20,24,27-28,31,35H2,1-6H3,(H,56,64)(H,57,63)(H,58,65)(H,61,62)
InChIKeyIRYQPAFJCRHPLH-UHFFFAOYSA-N
XLogP10.22
TPSA154.89 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500891.13
LogP ≤ 510.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 4-[3-[[1-[[3-[[4-(diethylamino)-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]indole-4-carbonyl]amino]-3-methylbutoxy]-4-methylpentanoic acid with MolForge

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Related Compounds

methyl 1-[[3-[[4-piperidin-1-yl-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]indole-4-carboxylate
CID 66588166
tert-butyl 3-[[4-(diethylamino)-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]carbamoyl]benzoate
CID 66586888
N-[2-[2-[2-[2-[3-[3-[[4-(diethylamino)-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]ethyl]-1,3-thiazole-4-carboxamide
CID 66588178
N-[2-[2-[2-[2-[3-[3-[[4-(diethylamino)-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]ethyl]-1,3-thiazole-4-carboxamide
CID 122525143
2-[2-[[[3-(chloromethyl)phenyl]-hydroxymethyl]amino]-5-(diethylamino)phenyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyridine-4-carboxamide
CID 123751981
1-N-[4-(diethylamino)-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]-3-N-methyl-3-N-[2-[methyl-[2-[2-[2-[2-(pyridine-3-carbonylamino)ethoxy]ethoxy]ethoxy]ethyl]amino]ethyl]benzene-1,3-dicarboxamide
CID 123225353
tert-butyl 1-[2-[methyl-[3-[[4-piperidin-1-yl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]carbamoyl]benzoyl]amino]ethyl]pyrrolidine-2-carboxylate
CID 77149241
3-N-methyl-3-N-[2-(4-methyl-3-oxopiperazin-1-yl)ethyl]-1-N-[4-piperidin-1-yl-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide
CID 56966143
1-[2-[N-methyl-3-[[4-piperidin-1-yl-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]carbamoyl]anilino]ethyl]piperidine-4-carboxylic acid
CID 67516763
2-[2-[[3-[2-(1,4-diazepan-1-yl)ethyl-methylcarbamoyl]phenyl]methylamino]-5-piperidin-1-ylphenyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyridine-4-carboxamide
CID 123658311
1-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]indole-4-carboxylic acid
CID 66588121
tert-butyl 4-[2-[N-methyl-3-[[4-piperidin-1-yl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]carbamoyl]anilino]ethyl]-1,4-diazepane-1-carboxylate
CID 66587567

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[1-[[3-[[4-(diethylamino)-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]indole-4-carbonyl]amino]-3-methylbutoxy]-4-methylpentanoic acid?
The IUPAC name of 4-[3-[[1-[[3-[[4-(diethylamino)-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]indole-4-carbonyl]amino]-3-methylbutoxy]-4-methylpentanoic acid (CID 123673894) is 4-[3-[[1-[[3-[[4-(diethylamino)-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]indole-4-carbonyl]amino]-3-methylbutoxy]-4-methylpentanoic acid.
What is the SMILES notation for 4-[3-[[1-[[3-[[4-(diethylamino)-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]indole-4-carbonyl]amino]-3-methylbutoxy]-4-methylpentanoic acid?
The canonical SMILES for 4-[3-[[1-[[3-[[4-(diethylamino)-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]indole-4-carbonyl]amino]-3-methylbutoxy]-4-methylpentanoic acid is CCN(CC)c1ccc(NC(=O)c2cccc(Cn3ccc4c(C(=O)NC(C)(C)CCOC(C)(C)CCC(=O)O)cccc43)c2)c(-c2cc(C(=O)NC3CCCc4ccccc43)ccn2)c1.
What is the InChIKey of 4-[3-[[1-[[3-[[4-(diethylamino)-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]indole-4-carbonyl]amino]-3-methylbutoxy]-4-methylpentanoic acid?
The InChIKey is IRYQPAFJCRHPLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H62N6O6/c1-7-59(8-2)40-22-23-46(44(34-40)47-33-39(25-29-55-47)51(64)56-45-20-12-16-37-15-9-10-18-41(37)45)57-50(63)38-17-11-14-36(32-38)35-60-30-26-42-43(19-13-21-48(42)60)52(65)58-53(3,4)28-31-66-54(5,6)27-24-49(61)62/h9-11,13-15,17-19,21-23,25-26,29-30,32-34,45H,7-8,12,16,20,24,27-28,31,35H2,1-6H3,(H,56,64)(H,57,63)(H,58,65)(H,61,62).
What are the key properties of 4-[3-[[1-[[3-[[4-(diethylamino)-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]indole-4-carbonyl]amino]-3-methylbutoxy]-4-methylpentanoic acid?
4-[3-[[1-[[3-[[4-(diethylamino)-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]indole-4-carbonyl]amino]-3-methylbutoxy]-4-methylpentanoic acid has a molecular weight of 891.13 g/mol, XLogP of 10.22, 19 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[1-[[3-[[4-(diethylamino)-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]indole-4-carbonyl]amino]-3-methylbutoxy]-4-methylpentanoic acid is sourced from PubChem (CID 123673894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).