[(3S,5R)-5-[[(2S)-1-[[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]amino]-1-oxonon-8-en-2-yl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate

C38H57N5O7 — CID 89192653

IUPAC[(3S,5R)-5-[[(2S)-1-[[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]amino]-1-oxonon-8-en-2-yl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESC=CCCCCC[C@H](NC(=O)[C@H]1C[C@H](OC(=O)N2CCc3ccccc3C2)CN1C(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)NC)C1CCCCC1
InChIInChI=1S/C38H57N5O7/c1-6-7-8-9-13-20-30(33(44)41-32(35(46)39-5)27-17-11-10-12-18-27)40-34(45)31-23-29(25-43(31)37(48)50-38(2,3)4)49-36(47)42-22-21-26-16-14-15-19-28(26)24-42/h6,14-16,19,27,29-32H,1,7-13,17-18,20-25H2,2-5H3,(H,39,46)(H,40,45)(H,41,44)/t29-,30-,31+,32-/m0/s1
InChIKeyAEVIOLCZAIAACY-IHZBLBIESA-N
MW695.90 g/mol
LogP4.99
Rot. Bonds13

About [(3S,5R)-5-[[(2S)-1-[[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]amino]-1-oxonon-8-en-2-yl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate

[(3S,5R)-5-[[(2S)-1-[[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]amino]-1-oxonon-8-en-2-yl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 89192653) has the molecular formula C38H57N5O7 and a molecular weight of 695.90 g/mol. Its IUPAC name is [(3S,5R)-5-[[(2S)-1-[[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]amino]-1-oxonon-8-en-2-yl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Name[(3S,5R)-5-[[(2S)-1-[[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]amino]-1-oxonon-8-en-2-yl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID89192653
Molecular FormulaC38H57N5O7
Molecular Weight695.90 g/mol
Exact Mass695.43
IUPAC Name[(3S,5R)-5-[[(2S)-1-[[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]amino]-1-oxonon-8-en-2-yl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESC=CCCCCC[C@H](NC(=O)[C@H]1C[C@H](OC(=O)N2CCc3ccccc3C2)CN1C(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)NC)C1CCCCC1
InChIInChI=1S/C38H57N5O7/c1-6-7-8-9-13-20-30(33(44)41-32(35(46)39-5)27-17-11-10-12-18-27)40-34(45)31-23-29(25-43(31)37(48)50-38(2,3)4)49-36(47)42-22-21-26-16-14-15-19-28(26)24-42/h6,14-16,19,27,29-32H,1,7-13,17-18,20-25H2,2-5H3,(H,39,46)(H,40,45)(H,41,44)/t29-,30-,31+,32-/m0/s1
InChIKeyAEVIOLCZAIAACY-IHZBLBIESA-N
XLogP4.99
TPSA146.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500695.90
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(3S,5R)-5-[[(2S)-1-[[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]amino]-1-oxonon-8-en-2-yl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,5R)-5-[[(2S)-1-[[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]amino]-1-oxonon-8-en-2-yl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of [(3S,5R)-5-[[(2S)-1-[[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]amino]-1-oxonon-8-en-2-yl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 89192653) is [(3S,5R)-5-[[(2S)-1-[[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]amino]-1-oxonon-8-en-2-yl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for [(3S,5R)-5-[[(2S)-1-[[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]amino]-1-oxonon-8-en-2-yl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for [(3S,5R)-5-[[(2S)-1-[[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]amino]-1-oxonon-8-en-2-yl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate is C=CCCCCC[C@H](NC(=O)[C@H]1C[C@H](OC(=O)N2CCc3ccccc3C2)CN1C(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)NC)C1CCCCC1.
What is the InChIKey of [(3S,5R)-5-[[(2S)-1-[[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]amino]-1-oxonon-8-en-2-yl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is AEVIOLCZAIAACY-IHZBLBIESA-N. The full InChI is InChI=1S/C38H57N5O7/c1-6-7-8-9-13-20-30(33(44)41-32(35(46)39-5)27-17-11-10-12-18-27)40-34(45)31-23-29(25-43(31)37(48)50-38(2,3)4)49-36(47)42-22-21-26-16-14-15-19-28(26)24-42/h6,14-16,19,27,29-32H,1,7-13,17-18,20-25H2,2-5H3,(H,39,46)(H,40,45)(H,41,44)/t29-,30-,31+,32-/m0/s1.
What are the key properties of [(3S,5R)-5-[[(2S)-1-[[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]amino]-1-oxonon-8-en-2-yl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate?
[(3S,5R)-5-[[(2S)-1-[[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]amino]-1-oxonon-8-en-2-yl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 695.90 g/mol, XLogP of 4.99, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R)-5-[[(2S)-1-[[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]amino]-1-oxonon-8-en-2-yl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 89192653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).