[(3R)-5-(6-cyclopropyl-4,5-dioxo-3-propylhexanoyl)-1-[(2S)-3-methyl-2-[[(2R)-4-oxo-2-propan-2-yl-8-(2H-tetrazol-5-yl)octanoyl]amino]butanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;methane

C44H65N7O8 — CID 158029453

IUPAC[(3R)-5-(6-cyclopropyl-4,5-dioxo-3-propylhexanoyl)-1-[(2S)-3-methyl-2-[[(2R)-4-oxo-2-propan-2-yl-8-(2H-tetrazol-5-yl)octanoyl]amino]butanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;methane

SMILESC.CCCC(CC(=O)C1C[C@@H](OC(=O)N2CCc3ccccc3C2)CN1C(=O)[C@@H](NC(=O)[C@H](CC(=O)CCCCc1nn[nH]n1)C(C)C)C(C)C)C(=O)C(=O)CC1CC1

InChIInChI=1S/C43H61N7O8.CH4/c1-6-11-30(40(54)37(53)20-28-16-17-28)21-36(52)35-23-33(58-43(57)49-19-18-29-12-7-8-13-31(29)24-49)25-50(35)42(56)39(27(4)5)44-41(55)34(26(2)3)22-32(51)14-9-10-15-38-45-47-48-46-38;/h7-8,12-13,26-28,30,33-35,39H,6,9-11,14-25H2,1-5H3,(H,44,55)(H,45,46,47,48);1H4/t30?,33-,34-,35?,39+;/m1./s1

InChIKeyFGZSRDWROKIQCO-RIOKVXFLSA-N

MW820.04 g/mol

LogP5.40

Rot. Bonds22

About [(3R)-5-(6-cyclopropyl-4,5-dioxo-3-propylhexanoyl)-1-[(2S)-3-methyl-2-[[(2R)-4-oxo-2-propan-2-yl-8-(2H-tetrazol-5-yl)octanoyl]amino]butanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;methane

[(3R)-5-(6-cyclopropyl-4,5-dioxo-3-propylhexanoyl)-1-[(2S)-3-methyl-2-[[(2R)-4-oxo-2-propan-2-yl-8-(2H-tetrazol-5-yl)octanoyl]amino]butanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;methane (PubChem CID 158029453) has the molecular formula C44H65N7O8 and a molecular weight of 820.04 g/mol. Its IUPAC name is [(3R)-5-(6-cyclopropyl-4,5-dioxo-3-propylhexanoyl)-1-[(2S)-3-methyl-2-[[(2R)-4-oxo-2-propan-2-yl-8-(2H-tetrazol-5-yl)octanoyl]amino]butanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;methane.

Molecular Properties

Compound Name	[(3R)-5-(6-cyclopropyl-4,5-dioxo-3-propylhexanoyl)-1-[(2S)-3-methyl-2-[[(2R)-4-oxo-2-propan-2-yl-8-(2H-tetrazol-5-yl)octanoyl]amino]butanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;methane
PubChem CID	158029453
Molecular Formula	C44H65N7O8
Molecular Weight	820.04 g/mol
Exact Mass	819.49
IUPAC Name	[(3R)-5-(6-cyclopropyl-4,5-dioxo-3-propylhexanoyl)-1-[(2S)-3-methyl-2-[[(2R)-4-oxo-2-propan-2-yl-8-(2H-tetrazol-5-yl)octanoyl]amino]butanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;methane
SMILES	C.CCCC(CC(=O)C1C[C@@H](OC(=O)N2CCc3ccccc3C2)CN1C(=O)[C@@H](NC(=O)[C@H](CC(=O)CCCCc1nn[nH]n1)C(C)C)C(C)C)C(=O)C(=O)CC1CC1
InChI	InChI=1S/C43H61N7O8.CH4/c1-6-11-30(40(54)37(53)20-28-16-17-28)21-36(52)35-23-33(58-43(57)49-19-18-29-12-7-8-13-31(29)24-49)25-50(35)42(56)39(27(4)5)44-41(55)34(26(2)3)22-32(51)14-9-10-15-38-45-47-48-46-38;/h7-8,12-13,26-28,30,33-35,39H,6,9-11,14-25H2,1-5H3,(H,44,55)(H,45,46,47,48);1H4/t30?,33-,34-,35?,39+;/m1./s1
InChIKey	FGZSRDWROKIQCO-RIOKVXFLSA-N
XLogP	5.40
TPSA	201.69 Å²
H-Bond Donors	2
H-Bond Acceptors	11
Rotatable Bonds	22
Heavy Atoms	59
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	820.04
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(3R)-5-(6-cyclopropyl-4,5-dioxo-3-propylhexanoyl)-1-[(2S)-3-methyl-2-[[(2R)-4-oxo-2-propan-2-yl-8-(2H-tetrazol-5-yl)octanoyl]amino]butanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;methane?

The IUPAC name of [(3R)-5-(6-cyclopropyl-4,5-dioxo-3-propylhexanoyl)-1-[(2S)-3-methyl-2-[[(2R)-4-oxo-2-propan-2-yl-8-(2H-tetrazol-5-yl)octanoyl]amino]butanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;methane (CID 158029453) is [(3R)-5-(6-cyclopropyl-4,5-dioxo-3-propylhexanoyl)-1-[(2S)-3-methyl-2-[[(2R)-4-oxo-2-propan-2-yl-8-(2H-tetrazol-5-yl)octanoyl]amino]butanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;methane.

What is the SMILES notation for [(3R)-5-(6-cyclopropyl-4,5-dioxo-3-propylhexanoyl)-1-[(2S)-3-methyl-2-[[(2R)-4-oxo-2-propan-2-yl-8-(2H-tetrazol-5-yl)octanoyl]amino]butanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;methane?

The canonical SMILES for [(3R)-5-(6-cyclopropyl-4,5-dioxo-3-propylhexanoyl)-1-[(2S)-3-methyl-2-[[(2R)-4-oxo-2-propan-2-yl-8-(2H-tetrazol-5-yl)octanoyl]amino]butanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;methane is C.CCCC(CC(=O)C1C[C@@H](OC(=O)N2CCc3ccccc3C2)CN1C(=O)[C@@H](NC(=O)[C@H](CC(=O)CCCCc1nn[nH]n1)C(C)C)C(C)C)C(=O)C(=O)CC1CC1.

What is the InChIKey of [(3R)-5-(6-cyclopropyl-4,5-dioxo-3-propylhexanoyl)-1-[(2S)-3-methyl-2-[[(2R)-4-oxo-2-propan-2-yl-8-(2H-tetrazol-5-yl)octanoyl]amino]butanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;methane?

The InChIKey is FGZSRDWROKIQCO-RIOKVXFLSA-N. The full InChI is InChI=1S/C43H61N7O8.CH4/c1-6-11-30(40(54)37(53)20-28-16-17-28)21-36(52)35-23-33(58-43(57)49-19-18-29-12-7-8-13-31(29)24-49)25-50(35)42(56)39(27(4)5)44-41(55)34(26(2)3)22-32(51)14-9-10-15-38-45-47-48-46-38;/h7-8,12-13,26-28,30,33-35,39H,6,9-11,14-25H2,1-5H3,(H,44,55)(H,45,46,47,48);1H4/t30?,33-,34-,35?,39+;/m1./s1.

What are the key properties of [(3R)-5-(6-cyclopropyl-4,5-dioxo-3-propylhexanoyl)-1-[(2S)-3-methyl-2-[[(2R)-4-oxo-2-propan-2-yl-8-(2H-tetrazol-5-yl)octanoyl]amino]butanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;methane?

[(3R)-5-(6-cyclopropyl-4,5-dioxo-3-propylhexanoyl)-1-[(2S)-3-methyl-2-[[(2R)-4-oxo-2-propan-2-yl-8-(2H-tetrazol-5-yl)octanoyl]amino]butanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;methane has a molecular weight of 820.04 g/mol, XLogP of 5.40, 22 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-5-(6-cyclopropyl-4,5-dioxo-3-propylhexanoyl)-1-[(2S)-3-methyl-2-[[(2R)-4-oxo-2-propan-2-yl-8-(2H-tetrazol-5-yl)octanoyl]amino]butanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;methane is sourced from PubChem (CID 158029453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).