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

C35H47N3O3 — CID 138660233

IUPAC(2S)-2-[(3S)-4-[1-tert-butyl-4-(2,3-dihydro-1H-inden-5-yl)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)CC1c1ccc2c(c1)CCC2
InChIInChI=1S/C35H47N3O3/c1-23-20-36(32(34(40)41)18-24-11-12-25-7-5-9-27(25)17-24)15-16-38(23)33(39)31-22-37(35(2,3)4)21-30(31)29-14-13-26-8-6-10-28(26)19-29/h11-14,17,19,23,30-32H,5-10,15-16,18,20-22H2,1-4H3,(H,40,41)/t23-,30?,31?,32-/m0/s1
InChIKeyNYDRIPLTEKMNSS-ZDOXUMSBSA-N
MW557.78 g/mol
LogP4.71
Rot. Bonds6

About (2S)-2-[(3S)-4-[1-tert-butyl-4-(2,3-dihydro-1H-inden-5-yl)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-(2,3-dihydro-1H-inden-5-yl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-yl)propanoic acid (PubChem CID 138660233) has the molecular formula C35H47N3O3 and a molecular weight of 557.78 g/mol. Its IUPAC name is (2S)-2-[(3S)-4-[1-tert-butyl-4-(2,3-dihydro-1H-inden-5-yl)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-(2,3-dihydro-1H-inden-5-yl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-yl)propanoic acid
PubChem CID138660233
Molecular FormulaC35H47N3O3
Molecular Weight557.78 g/mol
Exact Mass557.36
IUPAC Name(2S)-2-[(3S)-4-[1-tert-butyl-4-(2,3-dihydro-1H-inden-5-yl)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)CC1c1ccc2c(c1)CCC2
InChIInChI=1S/C35H47N3O3/c1-23-20-36(32(34(40)41)18-24-11-12-25-7-5-9-27(25)17-24)15-16-38(23)33(39)31-22-37(35(2,3)4)21-30(31)29-14-13-26-8-6-10-28(26)19-29/h11-14,17,19,23,30-32H,5-10,15-16,18,20-22H2,1-4H3,(H,40,41)/t23-,30?,31?,32-/m0/s1
InChIKeyNYDRIPLTEKMNSS-ZDOXUMSBSA-N
XLogP4.71
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.78
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

US10301286, Example 5
CID 134583833
US10301286, Example 89
CID 134583844
US10301286, Example 6
CID 134583891
US10301286, Example 35
CID 134583897
US10301286, Example 9
CID 134583899
US10301286, Example 28
CID 138659788
US10301286, Example 50
CID 138659793
US10301286, Example 36
CID 138659909
US10301286, Example 13
CID 138659994
US10301286, Example 47
CID 138660366
US10301286, Example 68
CID 138660369
US10301286, Example 17
CID 138660053

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3S)-4-[1-tert-butyl-4-(2,3-dihydro-1H-inden-5-yl)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-(2,3-dihydro-1H-inden-5-yl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-yl)propanoic acid (CID 138660233) is (2S)-2-[(3S)-4-[1-tert-butyl-4-(2,3-dihydro-1H-inden-5-yl)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-(2,3-dihydro-1H-inden-5-yl)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-(2,3-dihydro-1H-inden-5-yl)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)CC1c1ccc2c(c1)CCC2.
What is the InChIKey of (2S)-2-[(3S)-4-[1-tert-butyl-4-(2,3-dihydro-1H-inden-5-yl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-yl)propanoic acid?
The InChIKey is NYDRIPLTEKMNSS-ZDOXUMSBSA-N. The full InChI is InChI=1S/C35H47N3O3/c1-23-20-36(32(34(40)41)18-24-11-12-25-7-5-9-27(25)17-24)15-16-38(23)33(39)31-22-37(35(2,3)4)21-30(31)29-14-13-26-8-6-10-28(26)19-29/h11-14,17,19,23,30-32H,5-10,15-16,18,20-22H2,1-4H3,(H,40,41)/t23-,30?,31?,32-/m0/s1.
What are the key properties of (2S)-2-[(3S)-4-[1-tert-butyl-4-(2,3-dihydro-1H-inden-5-yl)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-(2,3-dihydro-1H-inden-5-yl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-yl)propanoic acid has a molecular weight of 557.78 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3S)-4-[1-tert-butyl-4-(2,3-dihydro-1H-inden-5-yl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-yl)propanoic acid is sourced from PubChem (CID 138660233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).