1-[(2S)-2-[bis(3-phenylpropyl)amino]-3-methylbutanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide;hydrochloride

C34H47ClF3N3O3 — CID 45260368

IUPAC1-[(2S)-2-[bis(3-phenylpropyl)amino]-3-methylbutanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide;hydrochloride
SMILESCC(C)C(NC(=O)C1CCCN1C(=O)[C@H](C(C)C)N(CCCc1ccccc1)CCCc1ccccc1)C(=O)C(F)(F)F.Cl
InChIInChI=1S/C34H46F3N3O3.ClH/c1-24(2)29(31(41)34(35,36)37)38-32(42)28-20-13-23-40(28)33(43)30(25(3)4)39(21-11-18-26-14-7-5-8-15-26)22-12-19-27-16-9-6-10-17-27;/h5-10,14-17,24-25,28-30H,11-13,18-23H2,1-4H3,(H,38,42);1H/t28?,29?,30-;/m0./s1
InChIKeyYRYHTZDQQPRQGT-PRLAWVESSA-N
MW638.22 g/mol
LogP6.26
Rot. Bonds15

About 1-[(2S)-2-[bis(3-phenylpropyl)amino]-3-methylbutanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide;hydrochloride

1-[(2S)-2-[bis(3-phenylpropyl)amino]-3-methylbutanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide;hydrochloride (PubChem CID 45260368) has the molecular formula C34H47ClF3N3O3 and a molecular weight of 638.22 g/mol. Its IUPAC name is 1-[(2S)-2-[bis(3-phenylpropyl)amino]-3-methylbutanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name1-[(2S)-2-[bis(3-phenylpropyl)amino]-3-methylbutanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide;hydrochloride
PubChem CID45260368
Molecular FormulaC34H47ClF3N3O3
Molecular Weight638.22 g/mol
Exact Mass637.33
IUPAC Name1-[(2S)-2-[bis(3-phenylpropyl)amino]-3-methylbutanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide;hydrochloride
SMILESCC(C)C(NC(=O)C1CCCN1C(=O)[C@H](C(C)C)N(CCCc1ccccc1)CCCc1ccccc1)C(=O)C(F)(F)F.Cl
InChIInChI=1S/C34H46F3N3O3.ClH/c1-24(2)29(31(41)34(35,36)37)38-32(42)28-20-13-23-40(28)33(43)30(25(3)4)39(21-11-18-26-14-7-5-8-15-26)22-12-19-27-16-9-6-10-17-27;/h5-10,14-17,24-25,28-30H,11-13,18-23H2,1-4H3,(H,38,42);1H/t28?,29?,30-;/m0./s1
InChIKeyYRYHTZDQQPRQGT-PRLAWVESSA-N
XLogP6.26
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.22
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[bis(3-phenylpropyl)amino]-3-methylbutanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide;hydrochloride?
The IUPAC name of 1-[(2S)-2-[bis(3-phenylpropyl)amino]-3-methylbutanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide;hydrochloride (CID 45260368) is 1-[(2S)-2-[bis(3-phenylpropyl)amino]-3-methylbutanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide;hydrochloride.
What is the SMILES notation for 1-[(2S)-2-[bis(3-phenylpropyl)amino]-3-methylbutanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide;hydrochloride?
The canonical SMILES for 1-[(2S)-2-[bis(3-phenylpropyl)amino]-3-methylbutanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide;hydrochloride is CC(C)C(NC(=O)C1CCCN1C(=O)[C@H](C(C)C)N(CCCc1ccccc1)CCCc1ccccc1)C(=O)C(F)(F)F.Cl.
What is the InChIKey of 1-[(2S)-2-[bis(3-phenylpropyl)amino]-3-methylbutanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide;hydrochloride?
The InChIKey is YRYHTZDQQPRQGT-PRLAWVESSA-N. The full InChI is InChI=1S/C34H46F3N3O3.ClH/c1-24(2)29(31(41)34(35,36)37)38-32(42)28-20-13-23-40(28)33(43)30(25(3)4)39(21-11-18-26-14-7-5-8-15-26)22-12-19-27-16-9-6-10-17-27;/h5-10,14-17,24-25,28-30H,11-13,18-23H2,1-4H3,(H,38,42);1H/t28?,29?,30-;/m0./s1.
What are the key properties of 1-[(2S)-2-[bis(3-phenylpropyl)amino]-3-methylbutanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide;hydrochloride?
1-[(2S)-2-[bis(3-phenylpropyl)amino]-3-methylbutanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 638.22 g/mol, XLogP of 6.26, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[bis(3-phenylpropyl)amino]-3-methylbutanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 45260368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).