[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl] 1-[(E,4S)-2,5-dimethyl-4-[methyl-[3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate

C36H54N4O5 — CID 149115642

IUPAC[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl] 1-[(E,4S)-2,5-dimethyl-4-[methyl-[3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate
SMILESC/C(=C\[C@H](C(C)C)N(C)C(=O)C(NC(=O)[C@H]1CCCCN1C)C(C)C)C(=O)N1CCCC1C(=O)O[C@H]1CCCc2ccccc21
InChIInChI=1S/C36H54N4O5/c1-23(2)30(39(7)35(43)32(24(3)4)37-33(41)28-17-10-11-20-38(28)6)22-25(5)34(42)40-21-13-18-29(40)36(44)45-31-19-12-15-26-14-8-9-16-27(26)31/h8-9,14,16,22-24,28-32H,10-13,15,17-21H2,1-7H3,(H,37,41)/b25-22+/t28-,29?,30-,31+,32?/m1/s1
InChIKeyQYHWDICIZALPTO-LJZSRULNSA-N
MW622.85 g/mol
LogP4.65
Rot. Bonds10

About [(1S)-1,2,3,4-tetrahydronaphthalen-1-yl] 1-[(E,4S)-2,5-dimethyl-4-[methyl-[3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate

[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl] 1-[(E,4S)-2,5-dimethyl-4-[methyl-[3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate (PubChem CID 149115642) has the molecular formula C36H54N4O5 and a molecular weight of 622.85 g/mol. Its IUPAC name is [(1S)-1,2,3,4-tetrahydronaphthalen-1-yl] 1-[(E,4S)-2,5-dimethyl-4-[methyl-[3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl] 1-[(E,4S)-2,5-dimethyl-4-[methyl-[3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate
PubChem CID149115642
Molecular FormulaC36H54N4O5
Molecular Weight622.85 g/mol
Exact Mass622.41
IUPAC Name[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl] 1-[(E,4S)-2,5-dimethyl-4-[methyl-[3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate
SMILESC/C(=C\[C@H](C(C)C)N(C)C(=O)C(NC(=O)[C@H]1CCCCN1C)C(C)C)C(=O)N1CCCC1C(=O)O[C@H]1CCCc2ccccc21
InChIInChI=1S/C36H54N4O5/c1-23(2)30(39(7)35(43)32(24(3)4)37-33(41)28-17-10-11-20-38(28)6)22-25(5)34(42)40-21-13-18-29(40)36(44)45-31-19-12-15-26-14-8-9-16-27(26)31/h8-9,14,16,22-24,28-32H,10-13,15,17-21H2,1-7H3,(H,37,41)/b25-22+/t28-,29?,30-,31+,32?/m1/s1
InChIKeyQYHWDICIZALPTO-LJZSRULNSA-N
XLogP4.65
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.85
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1,2,3,4-tetrahydronaphthalen-1-yl] 1-[(E,4S)-2,5-dimethyl-4-[methyl-[3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate?
The IUPAC name of [(1S)-1,2,3,4-tetrahydronaphthalen-1-yl] 1-[(E,4S)-2,5-dimethyl-4-[methyl-[3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate (CID 149115642) is [(1S)-1,2,3,4-tetrahydronaphthalen-1-yl] 1-[(E,4S)-2,5-dimethyl-4-[methyl-[3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for [(1S)-1,2,3,4-tetrahydronaphthalen-1-yl] 1-[(E,4S)-2,5-dimethyl-4-[methyl-[3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for [(1S)-1,2,3,4-tetrahydronaphthalen-1-yl] 1-[(E,4S)-2,5-dimethyl-4-[methyl-[3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate is C/C(=C\[C@H](C(C)C)N(C)C(=O)C(NC(=O)[C@H]1CCCCN1C)C(C)C)C(=O)N1CCCC1C(=O)O[C@H]1CCCc2ccccc21.
What is the InChIKey of [(1S)-1,2,3,4-tetrahydronaphthalen-1-yl] 1-[(E,4S)-2,5-dimethyl-4-[methyl-[3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate?
The InChIKey is QYHWDICIZALPTO-LJZSRULNSA-N. The full InChI is InChI=1S/C36H54N4O5/c1-23(2)30(39(7)35(43)32(24(3)4)37-33(41)28-17-10-11-20-38(28)6)22-25(5)34(42)40-21-13-18-29(40)36(44)45-31-19-12-15-26-14-8-9-16-27(26)31/h8-9,14,16,22-24,28-32H,10-13,15,17-21H2,1-7H3,(H,37,41)/b25-22+/t28-,29?,30-,31+,32?/m1/s1.
What are the key properties of [(1S)-1,2,3,4-tetrahydronaphthalen-1-yl] 1-[(E,4S)-2,5-dimethyl-4-[methyl-[3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate?
[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl] 1-[(E,4S)-2,5-dimethyl-4-[methyl-[3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate has a molecular weight of 622.85 g/mol, XLogP of 4.65, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1,2,3,4-tetrahydronaphthalen-1-yl] 1-[(E,4S)-2,5-dimethyl-4-[methyl-[3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 149115642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).