(3S)-3-[2-[[1-[2-[[4-[4-[10-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethylamino]-10-oxodecyl]triazol-1-yl]-2,2-dimethylbutyl]-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]-3-cyclopropylpropanoic acid

C61H93N13O8 — CID 176816991

IUPAC(3S)-3-[2-[[1-[2-[[4-[4-[10-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethylamino]-10-oxodecyl]triazol-1-yl]-2,2-dimethylbutyl]-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]-3-cyclopropylpropanoic acid
SMILESCOc1ccc(C(=O)N(CC(C)(C)CCn2cc(CCCCCCCCCC(=O)NCCN(CCC(=O)NCCN)CCC(=O)NCCN)nn2)c2cccc(C)n2)c(N2CCC(COc3cc([C@@H](CC(=O)O)C4CC4)ccn3)CC2)c1
InChIInChI=1S/C61H93N13O8/c1-45-13-12-15-54(68-45)74(60(80)51-20-19-50(81-4)40-53(51)72-35-22-46(23-36-72)43-82-58-39-48(21-29-67-58)52(41-59(78)79)47-17-18-47)44-61(2,3)26-37-73-42-49(69-70-73)14-10-8-6-5-7-9-11-16-55(75)66-32-38-71(33-24-56(76)64-30-27-62)34-25-57(77)65-31-28-63/h12-13,15,19-21,29,39-40,42,46-47,52H,5-11,14,16-18,22-28,30-38,41,43-44,62-63H2,1-4H3,(H,64,76)(H,65,77)(H,66,75)(H,78,79)/t52-/m0/s1
InChIKeyOWDXAEHHSRQXFM-MPLRIKRWSA-N
MW1136.50 g/mol
LogP6.42
Rot. Bonds39

About (3S)-3-[2-[[1-[2-[[4-[4-[10-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethylamino]-10-oxodecyl]triazol-1-yl]-2,2-dimethylbutyl]-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]-3-cyclopropylpropanoic acid

(3S)-3-[2-[[1-[2-[[4-[4-[10-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethylamino]-10-oxodecyl]triazol-1-yl]-2,2-dimethylbutyl]-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]-3-cyclopropylpropanoic acid (PubChem CID 176816991) has the molecular formula C61H93N13O8 and a molecular weight of 1136.50 g/mol. Its IUPAC name is (3S)-3-[2-[[1-[2-[[4-[4-[10-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethylamino]-10-oxodecyl]triazol-1-yl]-2,2-dimethylbutyl]-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]-3-cyclopropylpropanoic acid.

Molecular Properties

Compound Name(3S)-3-[2-[[1-[2-[[4-[4-[10-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethylamino]-10-oxodecyl]triazol-1-yl]-2,2-dimethylbutyl]-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]-3-cyclopropylpropanoic acid
PubChem CID176816991
Molecular FormulaC61H93N13O8
Molecular Weight1136.50 g/mol
Exact Mass1135.73
IUPAC Name(3S)-3-[2-[[1-[2-[[4-[4-[10-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethylamino]-10-oxodecyl]triazol-1-yl]-2,2-dimethylbutyl]-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]-3-cyclopropylpropanoic acid
SMILESCOc1ccc(C(=O)N(CC(C)(C)CCn2cc(CCCCCCCCCC(=O)NCCN(CCC(=O)NCCN)CCC(=O)NCCN)nn2)c2cccc(C)n2)c(N2CCC(COc3cc([C@@H](CC(=O)O)C4CC4)ccn3)CC2)c1
InChIInChI=1S/C61H93N13O8/c1-45-13-12-15-54(68-45)74(60(80)51-20-19-50(81-4)40-53(51)72-35-22-46(23-36-72)43-82-58-39-48(21-29-67-58)52(41-59(78)79)47-17-18-47)44-61(2,3)26-37-73-42-49(69-70-73)14-10-8-6-5-7-9-11-16-55(75)66-32-38-71(33-24-56(76)64-30-27-62)34-25-57(77)65-31-28-63/h12-13,15,19-21,29,39-40,42,46-47,52H,5-11,14,16-18,22-28,30-38,41,43-44,62-63H2,1-4H3,(H,64,76)(H,65,77)(H,66,75)(H,78,79)/t52-/m0/s1
InChIKeyOWDXAEHHSRQXFM-MPLRIKRWSA-N
XLogP6.42
TPSA278.38 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds39
Heavy Atoms82
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001136.50
LogP ≤ 56.42
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3S)-3-[2-[[1-[2-[[4-[4-[10-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethylamino]-10-oxodecyl]triazol-1-yl]-2,2-dimethylbutyl]-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]-3-cyclopropylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-[[1-[2-[[4-[4-[10-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethylamino]-10-oxodecyl]triazol-1-yl]-2,2-dimethylbutyl]-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]-3-cyclopropylpropanoic acid?
The IUPAC name of (3S)-3-[2-[[1-[2-[[4-[4-[10-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethylamino]-10-oxodecyl]triazol-1-yl]-2,2-dimethylbutyl]-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]-3-cyclopropylpropanoic acid (CID 176816991) is (3S)-3-[2-[[1-[2-[[4-[4-[10-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethylamino]-10-oxodecyl]triazol-1-yl]-2,2-dimethylbutyl]-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]-3-cyclopropylpropanoic acid.
What is the SMILES notation for (3S)-3-[2-[[1-[2-[[4-[4-[10-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethylamino]-10-oxodecyl]triazol-1-yl]-2,2-dimethylbutyl]-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]-3-cyclopropylpropanoic acid?
The canonical SMILES for (3S)-3-[2-[[1-[2-[[4-[4-[10-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethylamino]-10-oxodecyl]triazol-1-yl]-2,2-dimethylbutyl]-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]-3-cyclopropylpropanoic acid is COc1ccc(C(=O)N(CC(C)(C)CCn2cc(CCCCCCCCCC(=O)NCCN(CCC(=O)NCCN)CCC(=O)NCCN)nn2)c2cccc(C)n2)c(N2CCC(COc3cc([C@@H](CC(=O)O)C4CC4)ccn3)CC2)c1.
What is the InChIKey of (3S)-3-[2-[[1-[2-[[4-[4-[10-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethylamino]-10-oxodecyl]triazol-1-yl]-2,2-dimethylbutyl]-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]-3-cyclopropylpropanoic acid?
The InChIKey is OWDXAEHHSRQXFM-MPLRIKRWSA-N. The full InChI is InChI=1S/C61H93N13O8/c1-45-13-12-15-54(68-45)74(60(80)51-20-19-50(81-4)40-53(51)72-35-22-46(23-36-72)43-82-58-39-48(21-29-67-58)52(41-59(78)79)47-17-18-47)44-61(2,3)26-37-73-42-49(69-70-73)14-10-8-6-5-7-9-11-16-55(75)66-32-38-71(33-24-56(76)64-30-27-62)34-25-57(77)65-31-28-63/h12-13,15,19-21,29,39-40,42,46-47,52H,5-11,14,16-18,22-28,30-38,41,43-44,62-63H2,1-4H3,(H,64,76)(H,65,77)(H,66,75)(H,78,79)/t52-/m0/s1.
What are the key properties of (3S)-3-[2-[[1-[2-[[4-[4-[10-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethylamino]-10-oxodecyl]triazol-1-yl]-2,2-dimethylbutyl]-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]-3-cyclopropylpropanoic acid?
(3S)-3-[2-[[1-[2-[[4-[4-[10-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethylamino]-10-oxodecyl]triazol-1-yl]-2,2-dimethylbutyl]-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]-3-cyclopropylpropanoic acid has a molecular weight of 1136.50 g/mol, XLogP of 6.42, 39 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-[[1-[2-[[4-[4-[10-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethylamino]-10-oxodecyl]triazol-1-yl]-2,2-dimethylbutyl]-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]-3-cyclopropylpropanoic acid is sourced from PubChem (CID 176816991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).