bis[3-(2-aminoethylamino)-3-oxopropyl]-[2-[7-[1-[8-[[2-[4-[[4-[(1S)-2-carboxy-1-cyclopropylethyl]-2-pyridinyl]oxymethyl]piperidin-1-yl]-4-methoxybenzoyl]-(6-methyl-2-pyridinyl)amino]-7,7-dimethyloctyl]triazol-4-yl]heptanoylamino]ethyl]-methylazanium

C63H98N13O8+ — CID 176817032

IUPACbis[3-(2-aminoethylamino)-3-oxopropyl]-[2-[7-[1-[8-[[2-[4-[[4-[(1S)-2-carboxy-1-cyclopropylethyl]-2-pyridinyl]oxymethyl]piperidin-1-yl]-4-methoxybenzoyl]-(6-methyl-2-pyridinyl)amino]-7,7-dimethyloctyl]triazol-4-yl]heptanoylamino]ethyl]-methylazanium
SMILESCOc1ccc(C(=O)N(CC(C)(C)CCCCCCn2cc(CCCCCCC(=O)NCC[N+](C)(CCC(=O)NCCN)CCC(=O)NCCN)nn2)c2cccc(C)n2)c(N2CCC(COc3cc([C@@H](CC(=O)O)C4CC4)ccn3)CC2)c1
InChIInChI=1S/C63H97N13O8/c1-47-15-14-17-56(70-47)75(62(82)53-22-21-52(83-5)42-55(53)73-36-24-48(25-37-73)45-84-60-41-50(23-31-69-60)54(43-61(80)81)49-19-20-49)46-63(2,3)28-12-8-9-13-35-74-44-51(71-72-74)16-10-6-7-11-18-57(77)68-34-40-76(4,38-26-58(78)66-32-29-64)39-27-59(79)67-33-30-65/h14-15,17,21-23,31,41-42,44,48-49,54H,6-13,16,18-20,24-30,32-40,43,45-46,64-65H2,1-5H3,(H3-,66,67,68,77,78,79,80,81)/p+1/t54-/m0/s1
InChIKeyXXCXAIQYOJETET-XSMLMOGHSA-O
MW1165.56 g/mol
LogP6.96
Rot. Bonds40

About bis[3-(2-aminoethylamino)-3-oxopropyl]-[2-[7-[1-[8-[[2-[4-[[4-[(1S)-2-carboxy-1-cyclopropylethyl]-2-pyridinyl]oxymethyl]piperidin-1-yl]-4-methoxybenzoyl]-(6-methyl-2-pyridinyl)amino]-7,7-dimethyloctyl]triazol-4-yl]heptanoylamino]ethyl]-methylazanium

bis[3-(2-aminoethylamino)-3-oxopropyl]-[2-[7-[1-[8-[[2-[4-[[4-[(1S)-2-carboxy-1-cyclopropylethyl]-2-pyridinyl]oxymethyl]piperidin-1-yl]-4-methoxybenzoyl]-(6-methyl-2-pyridinyl)amino]-7,7-dimethyloctyl]triazol-4-yl]heptanoylamino]ethyl]-methylazanium (PubChem CID 176817032) has the molecular formula C63H98N13O8+ and a molecular weight of 1165.56 g/mol. Its IUPAC name is bis[3-(2-aminoethylamino)-3-oxopropyl]-[2-[7-[1-[8-[[2-[4-[[4-[(1S)-2-carboxy-1-cyclopropylethyl]-2-pyridinyl]oxymethyl]piperidin-1-yl]-4-methoxybenzoyl]-(6-methyl-2-pyridinyl)amino]-7,7-dimethyloctyl]triazol-4-yl]heptanoylamino]ethyl]-methylazanium.

Molecular Properties

Compound Namebis[3-(2-aminoethylamino)-3-oxopropyl]-[2-[7-[1-[8-[[2-[4-[[4-[(1S)-2-carboxy-1-cyclopropylethyl]-2-pyridinyl]oxymethyl]piperidin-1-yl]-4-methoxybenzoyl]-(6-methyl-2-pyridinyl)amino]-7,7-dimethyloctyl]triazol-4-yl]heptanoylamino]ethyl]-methylazanium
PubChem CID176817032
Molecular FormulaC63H98N13O8+
Molecular Weight1165.56 g/mol
Exact Mass1164.77
IUPAC Namebis[3-(2-aminoethylamino)-3-oxopropyl]-[2-[7-[1-[8-[[2-[4-[[4-[(1S)-2-carboxy-1-cyclopropylethyl]-2-pyridinyl]oxymethyl]piperidin-1-yl]-4-methoxybenzoyl]-(6-methyl-2-pyridinyl)amino]-7,7-dimethyloctyl]triazol-4-yl]heptanoylamino]ethyl]-methylazanium
SMILESCOc1ccc(C(=O)N(CC(C)(C)CCCCCCn2cc(CCCCCCC(=O)NCC[N+](C)(CCC(=O)NCCN)CCC(=O)NCCN)nn2)c2cccc(C)n2)c(N2CCC(COc3cc([C@@H](CC(=O)O)C4CC4)ccn3)CC2)c1
InChIInChI=1S/C63H97N13O8/c1-47-15-14-17-56(70-47)75(62(82)53-22-21-52(83-5)42-55(53)73-36-24-48(25-37-73)45-84-60-41-50(23-31-69-60)54(43-61(80)81)49-19-20-49)46-63(2,3)28-12-8-9-13-35-74-44-51(71-72-74)16-10-6-7-11-18-57(77)68-34-40-76(4,38-26-58(78)66-32-29-64)39-27-59(79)67-33-30-65/h14-15,17,21-23,31,41-42,44,48-49,54H,6-13,16,18-20,24-30,32-40,43,45-46,64-65H2,1-5H3,(H3-,66,67,68,77,78,79,80,81)/p+1/t54-/m0/s1
InChIKeyXXCXAIQYOJETET-XSMLMOGHSA-O
XLogP6.96
TPSA275.14 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds40
Heavy Atoms84
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001165.56
LogP ≤ 56.96
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze bis[3-(2-aminoethylamino)-3-oxopropyl]-[2-[7-[1-[8-[[2-[4-[[4-[(1S)-2-carboxy-1-cyclopropylethyl]-2-pyridinyl]oxymethyl]piperidin-1-yl]-4-methoxybenzoyl]-(6-methyl-2-pyridinyl)amino]-7,7-dimethyloctyl]triazol-4-yl]heptanoylamino]ethyl]-methylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
3-[14-[1-[4-[[2-[4-[[4-[(1S)-2-carboxy-1-cyclopropylethyl]-2-pyridinyl]oxymethyl]piperidin-1-yl]-4-methoxybenzoyl]-(6-methyl-2-pyridinyl)amino]-3,3-dimethylbutyl]triazol-4-yl]tetradecanoylamino]propyl-bis(carboxymethyl)-methylazanium
CID 176816969
3-[17-[1-[4-[[2-[4-[[4-[(1S)-2-carboxy-1-cyclopropylethyl]-2-pyridinyl]oxymethyl]piperidin-1-yl]-4-methoxybenzoyl]-(6-methyl-2-pyridinyl)amino]-3,3-dimethylbutyl]triazol-4-yl]heptadecanoylamino]propyl-bis(carboxymethyl)-methylazanium
CID 176816927
2-[18-[1-[8-[[2-[4-[[4-[(1S)-2-carboxy-1-cyclopropylethyl]-2-pyridinyl]oxymethyl]piperidin-1-yl]-4-methoxybenzoyl]-(6-methyl-2-pyridinyl)amino]-7,7-dimethyloctyl]triazol-4-yl]octadecanoylamino]ethyl-dimethyl-(3-sulfopropyl)azanium
CID 176817066
(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
(3S)-3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid
CID 90479828
3-cyclopropyl-3-[2-[[1-[5-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-2-methoxy-4-pyridinyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid
CID 121294791
(3S)-3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-(4,6-dimethylpyrimidin-2-yl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid
CID 121294265
3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-(4,6-dimethylpyrimidin-2-yl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid
CID 121294417
3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-[4-(2,2-dimethylpropylcarbamoyl)-6-methyl-2-pyridinyl]carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid
CID 121294480
3-cyclopropyl-3-[2-[[1-[2-[(2-fluoro-2-methylpropyl)-(4-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid
CID 121294362
3-cyclopropyl-3-[2-[[1-[5-methoxy-2-[[2-methyl-2-(2,2,2-trifluoroethoxy)propyl]-pyridin-2-ylcarbamoyl]phenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid
CID 121294617

Frequently Asked Questions

What is the IUPAC name of bis[3-(2-aminoethylamino)-3-oxopropyl]-[2-[7-[1-[8-[[2-[4-[[4-[(1S)-2-carboxy-1-cyclopropylethyl]-2-pyridinyl]oxymethyl]piperidin-1-yl]-4-methoxybenzoyl]-(6-methyl-2-pyridinyl)amino]-7,7-dimethyloctyl]triazol-4-yl]heptanoylamino]ethyl]-methylazanium?
The IUPAC name of bis[3-(2-aminoethylamino)-3-oxopropyl]-[2-[7-[1-[8-[[2-[4-[[4-[(1S)-2-carboxy-1-cyclopropylethyl]-2-pyridinyl]oxymethyl]piperidin-1-yl]-4-methoxybenzoyl]-(6-methyl-2-pyridinyl)amino]-7,7-dimethyloctyl]triazol-4-yl]heptanoylamino]ethyl]-methylazanium (CID 176817032) is bis[3-(2-aminoethylamino)-3-oxopropyl]-[2-[7-[1-[8-[[2-[4-[[4-[(1S)-2-carboxy-1-cyclopropylethyl]-2-pyridinyl]oxymethyl]piperidin-1-yl]-4-methoxybenzoyl]-(6-methyl-2-pyridinyl)amino]-7,7-dimethyloctyl]triazol-4-yl]heptanoylamino]ethyl]-methylazanium.
What is the SMILES notation for bis[3-(2-aminoethylamino)-3-oxopropyl]-[2-[7-[1-[8-[[2-[4-[[4-[(1S)-2-carboxy-1-cyclopropylethyl]-2-pyridinyl]oxymethyl]piperidin-1-yl]-4-methoxybenzoyl]-(6-methyl-2-pyridinyl)amino]-7,7-dimethyloctyl]triazol-4-yl]heptanoylamino]ethyl]-methylazanium?
The canonical SMILES for bis[3-(2-aminoethylamino)-3-oxopropyl]-[2-[7-[1-[8-[[2-[4-[[4-[(1S)-2-carboxy-1-cyclopropylethyl]-2-pyridinyl]oxymethyl]piperidin-1-yl]-4-methoxybenzoyl]-(6-methyl-2-pyridinyl)amino]-7,7-dimethyloctyl]triazol-4-yl]heptanoylamino]ethyl]-methylazanium is COc1ccc(C(=O)N(CC(C)(C)CCCCCCn2cc(CCCCCCC(=O)NCC[N+](C)(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 bis[3-(2-aminoethylamino)-3-oxopropyl]-[2-[7-[1-[8-[[2-[4-[[4-[(1S)-2-carboxy-1-cyclopropylethyl]-2-pyridinyl]oxymethyl]piperidin-1-yl]-4-methoxybenzoyl]-(6-methyl-2-pyridinyl)amino]-7,7-dimethyloctyl]triazol-4-yl]heptanoylamino]ethyl]-methylazanium?
The InChIKey is XXCXAIQYOJETET-XSMLMOGHSA-O. The full InChI is InChI=1S/C63H97N13O8/c1-47-15-14-17-56(70-47)75(62(82)53-22-21-52(83-5)42-55(53)73-36-24-48(25-37-73)45-84-60-41-50(23-31-69-60)54(43-61(80)81)49-19-20-49)46-63(2,3)28-12-8-9-13-35-74-44-51(71-72-74)16-10-6-7-11-18-57(77)68-34-40-76(4,38-26-58(78)66-32-29-64)39-27-59(79)67-33-30-65/h14-15,17,21-23,31,41-42,44,48-49,54H,6-13,16,18-20,24-30,32-40,43,45-46,64-65H2,1-5H3,(H3-,66,67,68,77,78,79,80,81)/p+1/t54-/m0/s1.
What are the key properties of bis[3-(2-aminoethylamino)-3-oxopropyl]-[2-[7-[1-[8-[[2-[4-[[4-[(1S)-2-carboxy-1-cyclopropylethyl]-2-pyridinyl]oxymethyl]piperidin-1-yl]-4-methoxybenzoyl]-(6-methyl-2-pyridinyl)amino]-7,7-dimethyloctyl]triazol-4-yl]heptanoylamino]ethyl]-methylazanium?
bis[3-(2-aminoethylamino)-3-oxopropyl]-[2-[7-[1-[8-[[2-[4-[[4-[(1S)-2-carboxy-1-cyclopropylethyl]-2-pyridinyl]oxymethyl]piperidin-1-yl]-4-methoxybenzoyl]-(6-methyl-2-pyridinyl)amino]-7,7-dimethyloctyl]triazol-4-yl]heptanoylamino]ethyl]-methylazanium has a molecular weight of 1165.56 g/mol, XLogP of 6.96, 40 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-(2-aminoethylamino)-3-oxopropyl]-[2-[7-[1-[8-[[2-[4-[[4-[(1S)-2-carboxy-1-cyclopropylethyl]-2-pyridinyl]oxymethyl]piperidin-1-yl]-4-methoxybenzoyl]-(6-methyl-2-pyridinyl)amino]-7,7-dimethyloctyl]triazol-4-yl]heptanoylamino]ethyl]-methylazanium is sourced from PubChem (CID 176817032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).