(2S)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-1-[3-methyl-2-[[(2S)-3-methyl-2-[5-[1-(2-phenylpropan-2-yl)tetrazol-5-yl]pentanoylamino]butanoyl]amino]butanoyl]pyrrolidine-2-carboxylic acid

C40H54N8O7 — CID 59356494

IUPAC(2S)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-1-[3-methyl-2-[[(2S)-3-methyl-2-[5-[1-(2-phenylpropan-2-yl)tetrazol-5-yl]pentanoylamino]butanoyl]amino]butanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)C(NC(=O)[C@@H](NC(=O)CCCCc1nnnn1C(C)(C)c1ccccc1)C(C)C)C(=O)N1CC(OC(=O)N2CCc3ccccc3C2)C[C@H]1C(=O)O
InChIInChI=1S/C40H54N8O7/c1-25(2)34(41-33(49)19-13-12-18-32-43-44-45-48(32)40(5,6)29-16-8-7-9-17-29)36(50)42-35(26(3)4)37(51)47-24-30(22-31(47)38(52)53)55-39(54)46-21-20-27-14-10-11-15-28(27)23-46/h7-11,14-17,25-26,30-31,34-35H,12-13,18-24H2,1-6H3,(H,41,49)(H,42,50)(H,52,53)/t30?,31-,34-,35?/m0/s1
InChIKeyCFZZMIUIPDIFGY-PLXPZKAISA-N
MW758.92 g/mol
LogP3.70
Rot. Bonds15

About (2S)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-1-[3-methyl-2-[[(2S)-3-methyl-2-[5-[1-(2-phenylpropan-2-yl)tetrazol-5-yl]pentanoylamino]butanoyl]amino]butanoyl]pyrrolidine-2-carboxylic acid

(2S)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-1-[3-methyl-2-[[(2S)-3-methyl-2-[5-[1-(2-phenylpropan-2-yl)tetrazol-5-yl]pentanoylamino]butanoyl]amino]butanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 59356494) has the molecular formula C40H54N8O7 and a molecular weight of 758.92 g/mol. Its IUPAC name is (2S)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-1-[3-methyl-2-[[(2S)-3-methyl-2-[5-[1-(2-phenylpropan-2-yl)tetrazol-5-yl]pentanoylamino]butanoyl]amino]butanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-1-[3-methyl-2-[[(2S)-3-methyl-2-[5-[1-(2-phenylpropan-2-yl)tetrazol-5-yl]pentanoylamino]butanoyl]amino]butanoyl]pyrrolidine-2-carboxylic acid
PubChem CID59356494
Molecular FormulaC40H54N8O7
Molecular Weight758.92 g/mol
Exact Mass758.41
IUPAC Name(2S)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-1-[3-methyl-2-[[(2S)-3-methyl-2-[5-[1-(2-phenylpropan-2-yl)tetrazol-5-yl]pentanoylamino]butanoyl]amino]butanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)C(NC(=O)[C@@H](NC(=O)CCCCc1nnnn1C(C)(C)c1ccccc1)C(C)C)C(=O)N1CC(OC(=O)N2CCc3ccccc3C2)C[C@H]1C(=O)O
InChIInChI=1S/C40H54N8O7/c1-25(2)34(41-33(49)19-13-12-18-32-43-44-45-48(32)40(5,6)29-16-8-7-9-17-29)36(50)42-35(26(3)4)37(51)47-24-30(22-31(47)38(52)53)55-39(54)46-21-20-27-14-10-11-15-28(27)23-46/h7-11,14-17,25-26,30-31,34-35H,12-13,18-24H2,1-6H3,(H,41,49)(H,42,50)(H,52,53)/t30?,31-,34-,35?/m0/s1
InChIKeyCFZZMIUIPDIFGY-PLXPZKAISA-N
XLogP3.70
TPSA188.95 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500758.92
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2S)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-1-[3-methyl-2-[[(2S)-3-methyl-2-[5-[1-(2-phenylpropan-2-yl)tetrazol-5-yl]pentanoylamino]butanoyl]amino]butanoyl]pyrrolidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-1-[3-methyl-2-[[(2S)-3-methyl-2-[5-[1-(2-phenylpropan-2-yl)tetrazol-5-yl]pentanoylamino]butanoyl]amino]butanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-1-[3-methyl-2-[[(2S)-3-methyl-2-[5-[1-(2-phenylpropan-2-yl)tetrazol-5-yl]pentanoylamino]butanoyl]amino]butanoyl]pyrrolidine-2-carboxylic acid (CID 59356494) is (2S)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-1-[3-methyl-2-[[(2S)-3-methyl-2-[5-[1-(2-phenylpropan-2-yl)tetrazol-5-yl]pentanoylamino]butanoyl]amino]butanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-1-[3-methyl-2-[[(2S)-3-methyl-2-[5-[1-(2-phenylpropan-2-yl)tetrazol-5-yl]pentanoylamino]butanoyl]amino]butanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-1-[3-methyl-2-[[(2S)-3-methyl-2-[5-[1-(2-phenylpropan-2-yl)tetrazol-5-yl]pentanoylamino]butanoyl]amino]butanoyl]pyrrolidine-2-carboxylic acid is CC(C)C(NC(=O)[C@@H](NC(=O)CCCCc1nnnn1C(C)(C)c1ccccc1)C(C)C)C(=O)N1CC(OC(=O)N2CCc3ccccc3C2)C[C@H]1C(=O)O.
What is the InChIKey of (2S)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-1-[3-methyl-2-[[(2S)-3-methyl-2-[5-[1-(2-phenylpropan-2-yl)tetrazol-5-yl]pentanoylamino]butanoyl]amino]butanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is CFZZMIUIPDIFGY-PLXPZKAISA-N. The full InChI is InChI=1S/C40H54N8O7/c1-25(2)34(41-33(49)19-13-12-18-32-43-44-45-48(32)40(5,6)29-16-8-7-9-17-29)36(50)42-35(26(3)4)37(51)47-24-30(22-31(47)38(52)53)55-39(54)46-21-20-27-14-10-11-15-28(27)23-46/h7-11,14-17,25-26,30-31,34-35H,12-13,18-24H2,1-6H3,(H,41,49)(H,42,50)(H,52,53)/t30?,31-,34-,35?/m0/s1.
What are the key properties of (2S)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-1-[3-methyl-2-[[(2S)-3-methyl-2-[5-[1-(2-phenylpropan-2-yl)tetrazol-5-yl]pentanoylamino]butanoyl]amino]butanoyl]pyrrolidine-2-carboxylic acid?
(2S)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-1-[3-methyl-2-[[(2S)-3-methyl-2-[5-[1-(2-phenylpropan-2-yl)tetrazol-5-yl]pentanoylamino]butanoyl]amino]butanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 758.92 g/mol, XLogP of 3.70, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-1-[3-methyl-2-[[(2S)-3-methyl-2-[5-[1-(2-phenylpropan-2-yl)tetrazol-5-yl]pentanoylamino]butanoyl]amino]butanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 59356494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).