(2S)-2-[(3S)-4-[1-tert-butyl-4-(4-cyano-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-yl)propanoic acid

C33H41FN4O3 — CID 138660366

IUPAC(2S)-2-[(3S)-4-[1-tert-butyl-4-(4-cyano-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-yl)propanoic acid
SMILESC[C@H]1CN([C@@H](Cc2ccc3c(c2)CCC3)C(=O)O)CCN1C(=O)C1CN(C(C)(C)C)CC1c1ccc(C#N)cc1F
InChIInChI=1S/C33H41FN4O3/c1-21-18-36(30(32(40)41)16-22-8-10-24-6-5-7-25(24)14-22)12-13-38(21)31(39)28-20-37(33(2,3)4)19-27(28)26-11-9-23(17-35)15-29(26)34/h8-11,14-15,21,27-28,30H,5-7,12-13,16,18-20H2,1-4H3,(H,40,41)/t21-,27?,28?,30-/m0/s1
InChIKeyQAOYTYWKVSQCET-MAMSCCGPSA-N
MW560.71 g/mol
LogP4.23
Rot. Bonds6

About (2S)-2-[(3S)-4-[1-tert-butyl-4-(4-cyano-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-yl)propanoic acid

(2S)-2-[(3S)-4-[1-tert-butyl-4-(4-cyano-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-yl)propanoic acid (PubChem CID 138660366) has the molecular formula C33H41FN4O3 and a molecular weight of 560.71 g/mol. Its IUPAC name is (2S)-2-[(3S)-4-[1-tert-butyl-4-(4-cyano-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3S)-4-[1-tert-butyl-4-(4-cyano-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-yl)propanoic acid
PubChem CID138660366
Molecular FormulaC33H41FN4O3
Molecular Weight560.71 g/mol
Exact Mass560.32
IUPAC Name(2S)-2-[(3S)-4-[1-tert-butyl-4-(4-cyano-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-yl)propanoic acid
SMILESC[C@H]1CN([C@@H](Cc2ccc3c(c2)CCC3)C(=O)O)CCN1C(=O)C1CN(C(C)(C)C)CC1c1ccc(C#N)cc1F
InChIInChI=1S/C33H41FN4O3/c1-21-18-36(30(32(40)41)16-22-8-10-24-6-5-7-25(24)14-22)12-13-38(21)31(39)28-20-37(33(2,3)4)19-27(28)26-11-9-23(17-35)15-29(26)34/h8-11,14-15,21,27-28,30H,5-7,12-13,16,18-20H2,1-4H3,(H,40,41)/t21-,27?,28?,30-/m0/s1
InChIKeyQAOYTYWKVSQCET-MAMSCCGPSA-N
XLogP4.23
TPSA87.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.71
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3S)-4-[1-tert-butyl-4-(4-cyano-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-yl)propanoic acid?
The IUPAC name of (2S)-2-[(3S)-4-[1-tert-butyl-4-(4-cyano-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-yl)propanoic acid (CID 138660366) is (2S)-2-[(3S)-4-[1-tert-butyl-4-(4-cyano-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[(3S)-4-[1-tert-butyl-4-(4-cyano-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-yl)propanoic acid?
The canonical SMILES for (2S)-2-[(3S)-4-[1-tert-butyl-4-(4-cyano-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-yl)propanoic acid is C[C@H]1CN([C@@H](Cc2ccc3c(c2)CCC3)C(=O)O)CCN1C(=O)C1CN(C(C)(C)C)CC1c1ccc(C#N)cc1F.
What is the InChIKey of (2S)-2-[(3S)-4-[1-tert-butyl-4-(4-cyano-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-yl)propanoic acid?
The InChIKey is QAOYTYWKVSQCET-MAMSCCGPSA-N. The full InChI is InChI=1S/C33H41FN4O3/c1-21-18-36(30(32(40)41)16-22-8-10-24-6-5-7-25(24)14-22)12-13-38(21)31(39)28-20-37(33(2,3)4)19-27(28)26-11-9-23(17-35)15-29(26)34/h8-11,14-15,21,27-28,30H,5-7,12-13,16,18-20H2,1-4H3,(H,40,41)/t21-,27?,28?,30-/m0/s1.
What are the key properties of (2S)-2-[(3S)-4-[1-tert-butyl-4-(4-cyano-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-yl)propanoic acid?
(2S)-2-[(3S)-4-[1-tert-butyl-4-(4-cyano-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-yl)propanoic acid has a molecular weight of 560.71 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3S)-4-[1-tert-butyl-4-(4-cyano-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-yl)propanoic acid is sourced from PubChem (CID 138660366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).