(3S)-2-[2-(2-tert-butylanilino)-2-oxoacetyl]-N-[3-oxo-1-(2-oxopyrrolidin-3-yl)-4-(trifluoromethoxy)butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

C29H37F3N4O6 — CID 175537510

IUPAC(3S)-2-[2-(2-tert-butylanilino)-2-oxoacetyl]-N-[3-oxo-1-(2-oxopyrrolidin-3-yl)-4-(trifluoromethoxy)butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
SMILESCC(C)(C)c1ccccc1NC(=O)C(=O)N1CC2CCCC2[C@H]1C(=O)NC(CC1CCNC1=O)C(=O)COC(F)(F)F
InChIInChI=1S/C29H37F3N4O6/c1-28(2,3)19-9-4-5-10-20(19)34-26(40)27(41)36-14-17-7-6-8-18(17)23(36)25(39)35-21(13-16-11-12-33-24(16)38)22(37)15-42-29(30,31)32/h4-5,9-10,16-18,21,23H,6-8,11-15H2,1-3H3,(H,33,38)(H,34,40)(H,35,39)/t16?,17?,18?,21?,23-/m0/s1
InChIKeyQJTIPDNGNDUSSF-FZQQRWMJSA-N
MW594.63 g/mol
LogP2.67
Rot. Bonds8

About (3S)-2-[2-(2-tert-butylanilino)-2-oxoacetyl]-N-[3-oxo-1-(2-oxopyrrolidin-3-yl)-4-(trifluoromethoxy)butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

(3S)-2-[2-(2-tert-butylanilino)-2-oxoacetyl]-N-[3-oxo-1-(2-oxopyrrolidin-3-yl)-4-(trifluoromethoxy)butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (PubChem CID 175537510) has the molecular formula C29H37F3N4O6 and a molecular weight of 594.63 g/mol. Its IUPAC name is (3S)-2-[2-(2-tert-butylanilino)-2-oxoacetyl]-N-[3-oxo-1-(2-oxopyrrolidin-3-yl)-4-(trifluoromethoxy)butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-[2-(2-tert-butylanilino)-2-oxoacetyl]-N-[3-oxo-1-(2-oxopyrrolidin-3-yl)-4-(trifluoromethoxy)butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
PubChem CID175537510
Molecular FormulaC29H37F3N4O6
Molecular Weight594.63 g/mol
Exact Mass594.27
IUPAC Name(3S)-2-[2-(2-tert-butylanilino)-2-oxoacetyl]-N-[3-oxo-1-(2-oxopyrrolidin-3-yl)-4-(trifluoromethoxy)butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
SMILESCC(C)(C)c1ccccc1NC(=O)C(=O)N1CC2CCCC2[C@H]1C(=O)NC(CC1CCNC1=O)C(=O)COC(F)(F)F
InChIInChI=1S/C29H37F3N4O6/c1-28(2,3)19-9-4-5-10-20(19)34-26(40)27(41)36-14-17-7-6-8-18(17)23(36)25(39)35-21(13-16-11-12-33-24(16)38)22(37)15-42-29(30,31)32/h4-5,9-10,16-18,21,23H,6-8,11-15H2,1-3H3,(H,33,38)(H,34,40)(H,35,39)/t16?,17?,18?,21?,23-/m0/s1
InChIKeyQJTIPDNGNDUSSF-FZQQRWMJSA-N
XLogP2.67
TPSA133.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.63
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-[2-(2-tert-butylanilino)-2-oxoacetyl]-N-[3-oxo-1-(2-oxopyrrolidin-3-yl)-4-(trifluoromethoxy)butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?
The IUPAC name of (3S)-2-[2-(2-tert-butylanilino)-2-oxoacetyl]-N-[3-oxo-1-(2-oxopyrrolidin-3-yl)-4-(trifluoromethoxy)butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (CID 175537510) is (3S)-2-[2-(2-tert-butylanilino)-2-oxoacetyl]-N-[3-oxo-1-(2-oxopyrrolidin-3-yl)-4-(trifluoromethoxy)butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide.
What is the SMILES notation for (3S)-2-[2-(2-tert-butylanilino)-2-oxoacetyl]-N-[3-oxo-1-(2-oxopyrrolidin-3-yl)-4-(trifluoromethoxy)butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?
The canonical SMILES for (3S)-2-[2-(2-tert-butylanilino)-2-oxoacetyl]-N-[3-oxo-1-(2-oxopyrrolidin-3-yl)-4-(trifluoromethoxy)butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is CC(C)(C)c1ccccc1NC(=O)C(=O)N1CC2CCCC2[C@H]1C(=O)NC(CC1CCNC1=O)C(=O)COC(F)(F)F.
What is the InChIKey of (3S)-2-[2-(2-tert-butylanilino)-2-oxoacetyl]-N-[3-oxo-1-(2-oxopyrrolidin-3-yl)-4-(trifluoromethoxy)butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?
The InChIKey is QJTIPDNGNDUSSF-FZQQRWMJSA-N. The full InChI is InChI=1S/C29H37F3N4O6/c1-28(2,3)19-9-4-5-10-20(19)34-26(40)27(41)36-14-17-7-6-8-18(17)23(36)25(39)35-21(13-16-11-12-33-24(16)38)22(37)15-42-29(30,31)32/h4-5,9-10,16-18,21,23H,6-8,11-15H2,1-3H3,(H,33,38)(H,34,40)(H,35,39)/t16?,17?,18?,21?,23-/m0/s1.
What are the key properties of (3S)-2-[2-(2-tert-butylanilino)-2-oxoacetyl]-N-[3-oxo-1-(2-oxopyrrolidin-3-yl)-4-(trifluoromethoxy)butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?
(3S)-2-[2-(2-tert-butylanilino)-2-oxoacetyl]-N-[3-oxo-1-(2-oxopyrrolidin-3-yl)-4-(trifluoromethoxy)butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide has a molecular weight of 594.63 g/mol, XLogP of 2.67, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[2-(2-tert-butylanilino)-2-oxoacetyl]-N-[3-oxo-1-(2-oxopyrrolidin-3-yl)-4-(trifluoromethoxy)butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is sourced from PubChem (CID 175537510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).