[(2S)-2-benzamido-3-ethoxy-3-oxopropyl] (3S,4aR,6R,8aR)-6-[2-(2H-tetrazol-5-yl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate

C25H34N6O5 — CID 170194486

IUPAC[(2S)-2-benzamido-3-ethoxy-3-oxopropyl] (3S,4aR,6R,8aR)-6-[2-(2H-tetrazol-5-yl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate
SMILESCCOC(=O)[C@H](COC(=O)[C@@H]1C[C@H]2C[C@@H](CCc3nn[nH]n3)CC[C@H]2CN1)NC(=O)c1ccccc1
InChIInChI=1S/C25H34N6O5/c1-2-35-25(34)21(27-23(32)17-6-4-3-5-7-17)15-36-24(33)20-13-19-12-16(8-10-18(19)14-26-20)9-11-22-28-30-31-29-22/h3-7,16,18-21,26H,2,8-15H2,1H3,(H,27,32)(H,28,29,30,31)/t16-,18+,19-,20+,21+/m1/s1
InChIKeyQRUZLPVNUMUJCB-VLQCVTHLSA-N
MW498.58 g/mol
LogP1.43
Rot. Bonds10

About [(2S)-2-benzamido-3-ethoxy-3-oxopropyl] (3S,4aR,6R,8aR)-6-[2-(2H-tetrazol-5-yl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate

[(2S)-2-benzamido-3-ethoxy-3-oxopropyl] (3S,4aR,6R,8aR)-6-[2-(2H-tetrazol-5-yl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate (PubChem CID 170194486) has the molecular formula C25H34N6O5 and a molecular weight of 498.58 g/mol. Its IUPAC name is [(2S)-2-benzamido-3-ethoxy-3-oxopropyl] (3S,4aR,6R,8aR)-6-[2-(2H-tetrazol-5-yl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate.

Molecular Properties

Compound Name[(2S)-2-benzamido-3-ethoxy-3-oxopropyl] (3S,4aR,6R,8aR)-6-[2-(2H-tetrazol-5-yl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate
PubChem CID170194486
Molecular FormulaC25H34N6O5
Molecular Weight498.58 g/mol
Exact Mass498.26
IUPAC Name[(2S)-2-benzamido-3-ethoxy-3-oxopropyl] (3S,4aR,6R,8aR)-6-[2-(2H-tetrazol-5-yl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate
SMILESCCOC(=O)[C@H](COC(=O)[C@@H]1C[C@H]2C[C@@H](CCc3nn[nH]n3)CC[C@H]2CN1)NC(=O)c1ccccc1
InChIInChI=1S/C25H34N6O5/c1-2-35-25(34)21(27-23(32)17-6-4-3-5-7-17)15-36-24(33)20-13-19-12-16(8-10-18(19)14-26-20)9-11-22-28-30-31-29-22/h3-7,16,18-21,26H,2,8-15H2,1H3,(H,27,32)(H,28,29,30,31)/t16-,18+,19-,20+,21+/m1/s1
InChIKeyQRUZLPVNUMUJCB-VLQCVTHLSA-N
XLogP1.43
TPSA148.19 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.58
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [(2S)-2-benzamido-3-ethoxy-3-oxopropyl] (3S,4aR,6R,8aR)-6-[2-(2H-tetrazol-5-yl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-benzamido-3-ethoxy-3-oxopropyl] (3S,4aR,6R,8aR)-6-[2-(2H-tetrazol-5-yl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate?
The IUPAC name of [(2S)-2-benzamido-3-ethoxy-3-oxopropyl] (3S,4aR,6R,8aR)-6-[2-(2H-tetrazol-5-yl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate (CID 170194486) is [(2S)-2-benzamido-3-ethoxy-3-oxopropyl] (3S,4aR,6R,8aR)-6-[2-(2H-tetrazol-5-yl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate.
What is the SMILES notation for [(2S)-2-benzamido-3-ethoxy-3-oxopropyl] (3S,4aR,6R,8aR)-6-[2-(2H-tetrazol-5-yl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate?
The canonical SMILES for [(2S)-2-benzamido-3-ethoxy-3-oxopropyl] (3S,4aR,6R,8aR)-6-[2-(2H-tetrazol-5-yl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate is CCOC(=O)[C@H](COC(=O)[C@@H]1C[C@H]2C[C@@H](CCc3nn[nH]n3)CC[C@H]2CN1)NC(=O)c1ccccc1.
What is the InChIKey of [(2S)-2-benzamido-3-ethoxy-3-oxopropyl] (3S,4aR,6R,8aR)-6-[2-(2H-tetrazol-5-yl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate?
The InChIKey is QRUZLPVNUMUJCB-VLQCVTHLSA-N. The full InChI is InChI=1S/C25H34N6O5/c1-2-35-25(34)21(27-23(32)17-6-4-3-5-7-17)15-36-24(33)20-13-19-12-16(8-10-18(19)14-26-20)9-11-22-28-30-31-29-22/h3-7,16,18-21,26H,2,8-15H2,1H3,(H,27,32)(H,28,29,30,31)/t16-,18+,19-,20+,21+/m1/s1.
What are the key properties of [(2S)-2-benzamido-3-ethoxy-3-oxopropyl] (3S,4aR,6R,8aR)-6-[2-(2H-tetrazol-5-yl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate?
[(2S)-2-benzamido-3-ethoxy-3-oxopropyl] (3S,4aR,6R,8aR)-6-[2-(2H-tetrazol-5-yl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate has a molecular weight of 498.58 g/mol, XLogP of 1.43, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-benzamido-3-ethoxy-3-oxopropyl] (3S,4aR,6R,8aR)-6-[2-(2H-tetrazol-5-yl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate is sourced from PubChem (CID 170194486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).