(3S)-3-[2-[[1-[2-[[4-[4-[14-[3-[bis(carboxymethyl)amino]propylamino]-14-oxotetradecyl]triazol-1-yl]-2,2-dimethylbutyl]-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]-3-cyclopropylpropanoic acid

C60H87N9O10 — CID 176817063

About (3S)-3-[2-[[1-[2-[[4-[4-[14-[3-[bis(carboxymethyl)amino]propylamino]-14-oxotetradecyl]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-[14-[3-[bis(carboxymethyl)amino]propylamino]-14-oxotetradecyl]triazol-1-yl]-2,2-dimethylbutyl]-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]-3-cyclopropylpropanoic acid (PubChem CID 176817063) has the molecular formula C60H87N9O10 and a molecular weight of 1094.41 g/mol. Its IUPAC name is (3S)-3-[2-[[1-[2-[[4-[4-[14-[3-[bis(carboxymethyl)amino]propylamino]-14-oxotetradecyl]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-[14-[3-[bis(carboxymethyl)amino]propylamino]-14-oxotetradecyl]triazol-1-yl]-2,2-dimethylbutyl]-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]-3-cyclopropylpropanoic acid
• PubChem CID: 176817063
• Molecular Formula: C60H87N9O10
• Molecular Weight: 1094.41 g/mol
• Exact Mass: 1093.66
• IUPAC Name: (3S)-3-[2-[[1-[2-[[4-[4-[14-[3-[bis(carboxymethyl)amino]propylamino]-14-oxotetradecyl]triazol-1-yl]-2,2-dimethylbutyl]-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]-3-cyclopropylpropanoic acid
• SMILES: COc1ccc(C(=O)N(CC(C)(C)CCn2cc(CCCCCCCCCCCCCC(=O)NCCCN(CC(=O)O)CC(=O)O)nn2)c2cccc(C)n2)c(N2CCC(COc3cc([C@@H](CC(=O)O)C4CC4)ccn3)CC2)c1
• InChI: InChI=1S/C60H87N9O10/c1-44-18-16-20-53(63-44)69(59(77)50-25-24-49(78-4)37-52(50)67-33-27-45(28-34-67)42-79-55-36-47(26-31-62-55)51(38-56(71)72)46-22-23-46)43-60(2,3)29-35-68-39-48(64-65-68)19-14-12-10-8-6-5-7-9-11-13-15-21-54(70)61-30-17-32-66(40-57(73)74)41-58(75)76/h16,18,20,24-26,31,36-37,39,45-46,51H,5-15,17,19,21-23,27-30,32-35,38,40-43H2,1-4H3,(H,61,70)(H,71,72)(H,73,74)(H,75,76)/t51-/m0/s1
• InChIKey: DIAHLHZHGWKSFH-XHIZWQFQSA-N
• XLogP: 9.61
• TPSA: 242.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 38
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1094.41
LogP ≤ 5	9.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-[[1-[2-[[4-[4-[14-[3-[bis(carboxymethyl)amino]propylamino]-14-oxotetradecyl]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-[14-[3-[bis(carboxymethyl)amino]propylamino]-14-oxotetradecyl]triazol-1-yl]-2,2-dimethylbutyl]-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]-3-cyclopropylpropanoic acid (CID 176817063) is (3S)-3-[2-[[1-[2-[[4-[4-[14-[3-[bis(carboxymethyl)amino]propylamino]-14-oxotetradecyl]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-[14-[3-[bis(carboxymethyl)amino]propylamino]-14-oxotetradecyl]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-[14-[3-[bis(carboxymethyl)amino]propylamino]-14-oxotetradecyl]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(CCCCCCCCCCCCCC(=O)NCCCN(CC(=O)O)CC(=O)O)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-[14-[3-[bis(carboxymethyl)amino]propylamino]-14-oxotetradecyl]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 DIAHLHZHGWKSFH-XHIZWQFQSA-N. The full InChI is InChI=1S/C60H87N9O10/c1-44-18-16-20-53(63-44)69(59(77)50-25-24-49(78-4)37-52(50)67-33-27-45(28-34-67)42-79-55-36-47(26-31-62-55)51(38-56(71)72)46-22-23-46)43-60(2,3)29-35-68-39-48(64-65-68)19-14-12-10-8-6-5-7-9-11-13-15-21-54(70)61-30-17-32-66(40-57(73)74)41-58(75)76/h16,18,20,24-26,31,36-37,39,45-46,51H,5-15,17,19,21-23,27-30,32-35,38,40-43H2,1-4H3,(H,61,70)(H,71,72)(H,73,74)(H,75,76)/t51-/m0/s1.

What are the key properties of (3S)-3-[2-[[1-[2-[[4-[4-[14-[3-[bis(carboxymethyl)amino]propylamino]-14-oxotetradecyl]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-[14-[3-[bis(carboxymethyl)amino]propylamino]-14-oxotetradecyl]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 1094.41 g/mol, XLogP of 9.61, 38 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[2-[[1-[2-[[4-[4-[14-[3-[bis(carboxymethyl)amino]propylamino]-14-oxotetradecyl]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 176817063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).