(4S)-4-amino-5-[(2S)-2-[[4-[(2-methylphenyl)carbamoylamino]phenyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid

C26H30F3N5O7 — CID 162328222

IUPAC(4S)-4-amino-5-[(2S)-2-[[4-[(2-methylphenyl)carbamoylamino]phenyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid
SMILESCc1ccccc1NC(=O)Nc1ccc(NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CCC(=O)O)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H29N5O5.C2HF3O2/c1-15-5-2-3-6-19(15)28-24(34)27-17-10-8-16(9-11-17)26-22(32)20-7-4-14-29(20)23(33)18(25)12-13-21(30)31;3-2(4,5)1(6)7/h2-3,5-6,8-11,18,20H,4,7,12-14,25H2,1H3,(H,26,32)(H,30,31)(H2,27,28,34);(H,6,7)/t18-,20-;/m0./s1
InChIKeyHRIKWUAFLGRAHY-MKSBGGEFSA-N
MW581.55 g/mol
LogP3.39
Rot. Bonds8

About (4S)-4-amino-5-[(2S)-2-[[4-[(2-methylphenyl)carbamoylamino]phenyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid

(4S)-4-amino-5-[(2S)-2-[[4-[(2-methylphenyl)carbamoylamino]phenyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 162328222) has the molecular formula C26H30F3N5O7 and a molecular weight of 581.55 g/mol. Its IUPAC name is (4S)-4-amino-5-[(2S)-2-[[4-[(2-methylphenyl)carbamoylamino]phenyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4S)-4-amino-5-[(2S)-2-[[4-[(2-methylphenyl)carbamoylamino]phenyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid
PubChem CID162328222
Molecular FormulaC26H30F3N5O7
Molecular Weight581.55 g/mol
Exact Mass581.21
IUPAC Name(4S)-4-amino-5-[(2S)-2-[[4-[(2-methylphenyl)carbamoylamino]phenyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid
SMILESCc1ccccc1NC(=O)Nc1ccc(NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CCC(=O)O)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H29N5O5.C2HF3O2/c1-15-5-2-3-6-19(15)28-24(34)27-17-10-8-16(9-11-17)26-22(32)20-7-4-14-29(20)23(33)18(25)12-13-21(30)31;3-2(4,5)1(6)7/h2-3,5-6,8-11,18,20H,4,7,12-14,25H2,1H3,(H,26,32)(H,30,31)(H2,27,28,34);(H,6,7)/t18-,20-;/m0./s1
InChIKeyHRIKWUAFLGRAHY-MKSBGGEFSA-N
XLogP3.39
TPSA191.16 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.55
LogP ≤ 53.39
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze (4S)-4-amino-5-[(2S)-2-[[4-[(2-methylphenyl)carbamoylamino]phenyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-5-[(2S)-2-[[4-[(2-methylphenyl)carbamoylamino]phenyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (4S)-4-amino-5-[(2S)-2-[[4-[(2-methylphenyl)carbamoylamino]phenyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid (CID 162328222) is (4S)-4-amino-5-[(2S)-2-[[4-[(2-methylphenyl)carbamoylamino]phenyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4S)-4-amino-5-[(2S)-2-[[4-[(2-methylphenyl)carbamoylamino]phenyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4S)-4-amino-5-[(2S)-2-[[4-[(2-methylphenyl)carbamoylamino]phenyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid is Cc1ccccc1NC(=O)Nc1ccc(NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CCC(=O)O)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of (4S)-4-amino-5-[(2S)-2-[[4-[(2-methylphenyl)carbamoylamino]phenyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is HRIKWUAFLGRAHY-MKSBGGEFSA-N. The full InChI is InChI=1S/C24H29N5O5.C2HF3O2/c1-15-5-2-3-6-19(15)28-24(34)27-17-10-8-16(9-11-17)26-22(32)20-7-4-14-29(20)23(33)18(25)12-13-21(30)31;3-2(4,5)1(6)7/h2-3,5-6,8-11,18,20H,4,7,12-14,25H2,1H3,(H,26,32)(H,30,31)(H2,27,28,34);(H,6,7)/t18-,20-;/m0./s1.
What are the key properties of (4S)-4-amino-5-[(2S)-2-[[4-[(2-methylphenyl)carbamoylamino]phenyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid?
(4S)-4-amino-5-[(2S)-2-[[4-[(2-methylphenyl)carbamoylamino]phenyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 581.55 g/mol, XLogP of 3.39, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-amino-5-[(2S)-2-[[4-[(2-methylphenyl)carbamoylamino]phenyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162328222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).