ethyl (2S)-2-[[(2S)-1-(pyridin-3-ylmethyl)pyrrolidine-2-carbonyl]amino]-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoate;ethyl (2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoate

C56H83N7O6 — CID 157464081

IUPACethyl (2S)-2-[[(2S)-1-(pyridin-3-ylmethyl)pyrrolidine-2-carbonyl]amino]-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoate;ethyl (2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoate
SMILESCCOC(=O)[C@H](CCCCCCCc1ccc2c(n1)CCCC2)NC(=O)[C@@H]1CCCN1.CCOC(=O)[C@H](CCCCCCCc1ccc2c(n1)CCCC2)NC(=O)[C@@H]1CCCN1Cc1cccnc1
InChIInChI=1S/C31H44N4O3.C25H39N3O3/c1-2-38-31(37)28(34-30(36)29-17-11-21-35(29)23-24-12-10-20-32-22-24)16-7-5-3-4-6-14-26-19-18-25-13-8-9-15-27(25)33-26;1-2-31-25(30)23(28-24(29)22-15-10-18-26-22)14-7-5-3-4-6-12-20-17-16-19-11-8-9-13-21(19)27-20/h10,12,18-20,22,28-29H,2-9,11,13-17,21,23H2,1H3,(H,34,36);16-17,22-23,26H,2-15,18H2,1H3,(H,28,29)/t28-,29-;22-,23-/m00/s1
InChIKeyBUGPJFSBNNTTPO-LXJDABLVSA-N
MW950.32 g/mol
LogP8.59
Rot. Bonds26

About ethyl (2S)-2-[[(2S)-1-(pyridin-3-ylmethyl)pyrrolidine-2-carbonyl]amino]-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoate;ethyl (2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoate

ethyl (2S)-2-[[(2S)-1-(pyridin-3-ylmethyl)pyrrolidine-2-carbonyl]amino]-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoate;ethyl (2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoate (PubChem CID 157464081) has the molecular formula C56H83N7O6 and a molecular weight of 950.32 g/mol. Its IUPAC name is ethyl (2S)-2-[[(2S)-1-(pyridin-3-ylmethyl)pyrrolidine-2-carbonyl]amino]-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoate;ethyl (2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[(2S)-1-(pyridin-3-ylmethyl)pyrrolidine-2-carbonyl]amino]-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoate;ethyl (2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoate
PubChem CID157464081
Molecular FormulaC56H83N7O6
Molecular Weight950.32 g/mol
Exact Mass949.64
IUPAC Nameethyl (2S)-2-[[(2S)-1-(pyridin-3-ylmethyl)pyrrolidine-2-carbonyl]amino]-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoate;ethyl (2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoate
SMILESCCOC(=O)[C@H](CCCCCCCc1ccc2c(n1)CCCC2)NC(=O)[C@@H]1CCCN1.CCOC(=O)[C@H](CCCCCCCc1ccc2c(n1)CCCC2)NC(=O)[C@@H]1CCCN1Cc1cccnc1
InChIInChI=1S/C31H44N4O3.C25H39N3O3/c1-2-38-31(37)28(34-30(36)29-17-11-21-35(29)23-24-12-10-20-32-22-24)16-7-5-3-4-6-14-26-19-18-25-13-8-9-15-27(25)33-26;1-2-31-25(30)23(28-24(29)22-15-10-18-26-22)14-7-5-3-4-6-12-20-17-16-19-11-8-9-13-21(19)27-20/h10,12,18-20,22,28-29H,2-9,11,13-17,21,23H2,1H3,(H,34,36);16-17,22-23,26H,2-15,18H2,1H3,(H,28,29)/t28-,29-;22-,23-/m00/s1
InChIKeyBUGPJFSBNNTTPO-LXJDABLVSA-N
XLogP8.59
TPSA164.74 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds26
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500950.32
LogP ≤ 58.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze ethyl (2S)-2-[[(2S)-1-(pyridin-3-ylmethyl)pyrrolidine-2-carbonyl]amino]-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoate;ethyl (2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoate with MolForge

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Related Compounds

methyl (2S)-2-[[2-[[2-oxo-2-[(2S)-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidin-2-yl]acetyl]amino]acetyl]amino]-3-phenylpropanoate
CID 164609663
Methyl 2-[[2-[[2-[4-[[2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]acetyl]amino]acetyl]amino]acetate
CID 155554906
methyl (2R)-2-[[(2R)-2-[[2-[4-[[2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]acetyl]amino]propanoyl]amino]propanoate
CID 155564035
6-aminohexyl 3-[(2R)-3-[[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-[[2-[(4S,7S)-3,6-dioxo-2,5-diazatricyclo[6.2.2.02,7]dodecan-4-yl]acetyl]amino]-3-oxopropyl]indole-1-carboxylate
CID 10350528
(3S,6S,7R,9aS)-N-benzhydryl-7-[[[2-[2-[2-[[2-[bis(pyridin-2-ylmethyl)amino]acetyl]amino]ethoxy]ethoxy]acetyl]amino]methyl]-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide
CID 137658721
ethyl (2S)-2-[(4aR,5S)-5-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-1,3-dioxo-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidin-2-yl]-3-phenylpropanoate
CID 10974290
ethyl (2S)-2-[(4aS,5R)-5-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-1,3-dioxo-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidin-2-yl]-3-phenylpropanoate
CID 11104213
Ethyl 2-(4-(5-(4-(4-fluorobenzyl)piperazine-1-carbonyl)picolinamido) piperidin-1-yl)-2-phenylacetate
CID 66710360
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CID 155546217
methyl (2S,4S,6S,12bR)-4-phenyl-2-(pyridin-3-ylmethylamino)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate
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methyl (2S)-3-(1H-indol-3-yl)-2-[(5S)-5-(1H-indol-3-ylmethyl)-2,3-dioxopiperazin-1-yl]propanoate
CID 177638850
methyl (2S)-2-[(3S)-4-acetyl-3-(1H-indol-3-ylmethyl)-2-oxopiperazin-1-yl]-3-(1H-indol-3-yl)propanoate
CID 177639445

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[(2S)-1-(pyridin-3-ylmethyl)pyrrolidine-2-carbonyl]amino]-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoate;ethyl (2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoate?
The IUPAC name of ethyl (2S)-2-[[(2S)-1-(pyridin-3-ylmethyl)pyrrolidine-2-carbonyl]amino]-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoate;ethyl (2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoate (CID 157464081) is ethyl (2S)-2-[[(2S)-1-(pyridin-3-ylmethyl)pyrrolidine-2-carbonyl]amino]-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoate;ethyl (2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoate.
What is the SMILES notation for ethyl (2S)-2-[[(2S)-1-(pyridin-3-ylmethyl)pyrrolidine-2-carbonyl]amino]-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoate;ethyl (2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoate?
The canonical SMILES for ethyl (2S)-2-[[(2S)-1-(pyridin-3-ylmethyl)pyrrolidine-2-carbonyl]amino]-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoate;ethyl (2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoate is CCOC(=O)[C@H](CCCCCCCc1ccc2c(n1)CCCC2)NC(=O)[C@@H]1CCCN1.CCOC(=O)[C@H](CCCCCCCc1ccc2c(n1)CCCC2)NC(=O)[C@@H]1CCCN1Cc1cccnc1.
What is the InChIKey of ethyl (2S)-2-[[(2S)-1-(pyridin-3-ylmethyl)pyrrolidine-2-carbonyl]amino]-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoate;ethyl (2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoate?
The InChIKey is BUGPJFSBNNTTPO-LXJDABLVSA-N. The full InChI is InChI=1S/C31H44N4O3.C25H39N3O3/c1-2-38-31(37)28(34-30(36)29-17-11-21-35(29)23-24-12-10-20-32-22-24)16-7-5-3-4-6-14-26-19-18-25-13-8-9-15-27(25)33-26;1-2-31-25(30)23(28-24(29)22-15-10-18-26-22)14-7-5-3-4-6-12-20-17-16-19-11-8-9-13-21(19)27-20/h10,12,18-20,22,28-29H,2-9,11,13-17,21,23H2,1H3,(H,34,36);16-17,22-23,26H,2-15,18H2,1H3,(H,28,29)/t28-,29-;22-,23-/m00/s1.
What are the key properties of ethyl (2S)-2-[[(2S)-1-(pyridin-3-ylmethyl)pyrrolidine-2-carbonyl]amino]-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoate;ethyl (2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoate?
ethyl (2S)-2-[[(2S)-1-(pyridin-3-ylmethyl)pyrrolidine-2-carbonyl]amino]-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoate;ethyl (2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoate has a molecular weight of 950.32 g/mol, XLogP of 8.59, 26 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[(2S)-1-(pyridin-3-ylmethyl)pyrrolidine-2-carbonyl]amino]-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoate;ethyl (2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoate is sourced from PubChem (CID 157464081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).