(3S,3aS,6aR)-N-[1-(butan-2-ylamino)-1,2-dioxohexan-3-yl]-6,6-difluoro-2-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-3-methylbutanoyl]-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide

C28H46F2N4O6 — CID 70959703

IUPAC(3S,3aS,6aR)-N-[1-(butan-2-ylamino)-1,2-dioxohexan-3-yl]-6,6-difluoro-2-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-3-methylbutanoyl]-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide
SMILESCCCC(NC(=O)[C@@H]1[C@H]2CCC(F)(F)[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](O)C(C)C)C(C)C)C(=O)C(=O)NC(C)CC
InChIInChI=1S/C28H46F2N4O6/c1-8-10-19(23(36)26(39)31-16(7)9-2)32-24(37)21-17-11-12-28(29,30)18(17)13-34(21)27(40)20(14(3)4)33-25(38)22(35)15(5)6/h14-22,35H,8-13H2,1-7H3,(H,31,39)(H,32,37)(H,33,38)/t16?,17-,18-,19?,20-,21-,22-/m0/s1
InChIKeyOESSTMPSNVJEAA-SQMMLICUSA-N
MW572.69 g/mol
LogP1.79
Rot. Bonds13

About (3S,3aS,6aR)-N-[1-(butan-2-ylamino)-1,2-dioxohexan-3-yl]-6,6-difluoro-2-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-3-methylbutanoyl]-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide

(3S,3aS,6aR)-N-[1-(butan-2-ylamino)-1,2-dioxohexan-3-yl]-6,6-difluoro-2-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-3-methylbutanoyl]-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide (PubChem CID 70959703) has the molecular formula C28H46F2N4O6 and a molecular weight of 572.69 g/mol. Its IUPAC name is (3S,3aS,6aR)-N-[1-(butan-2-ylamino)-1,2-dioxohexan-3-yl]-6,6-difluoro-2-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-3-methylbutanoyl]-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide.

Molecular Properties

Compound Name(3S,3aS,6aR)-N-[1-(butan-2-ylamino)-1,2-dioxohexan-3-yl]-6,6-difluoro-2-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-3-methylbutanoyl]-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide
PubChem CID70959703
Molecular FormulaC28H46F2N4O6
Molecular Weight572.69 g/mol
Exact Mass572.34
IUPAC Name(3S,3aS,6aR)-N-[1-(butan-2-ylamino)-1,2-dioxohexan-3-yl]-6,6-difluoro-2-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-3-methylbutanoyl]-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide
SMILESCCCC(NC(=O)[C@@H]1[C@H]2CCC(F)(F)[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](O)C(C)C)C(C)C)C(=O)C(=O)NC(C)CC
InChIInChI=1S/C28H46F2N4O6/c1-8-10-19(23(36)26(39)31-16(7)9-2)32-24(37)21-17-11-12-28(29,30)18(17)13-34(21)27(40)20(14(3)4)33-25(38)22(35)15(5)6/h14-22,35H,8-13H2,1-7H3,(H,31,39)(H,32,37)(H,33,38)/t16?,17-,18-,19?,20-,21-,22-/m0/s1
InChIKeyOESSTMPSNVJEAA-SQMMLICUSA-N
XLogP1.79
TPSA144.91 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.69
LogP ≤ 51.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3S,3aS,6aR)-N-[1-(butan-2-ylamino)-1,2-dioxohexan-3-yl]-6,6-difluoro-2-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-3-methylbutanoyl]-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aR)-N-[1-(butan-2-ylamino)-1,2-dioxohexan-3-yl]-6,6-difluoro-2-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-3-methylbutanoyl]-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide?
The IUPAC name of (3S,3aS,6aR)-N-[1-(butan-2-ylamino)-1,2-dioxohexan-3-yl]-6,6-difluoro-2-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-3-methylbutanoyl]-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide (CID 70959703) is (3S,3aS,6aR)-N-[1-(butan-2-ylamino)-1,2-dioxohexan-3-yl]-6,6-difluoro-2-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-3-methylbutanoyl]-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide.
What is the SMILES notation for (3S,3aS,6aR)-N-[1-(butan-2-ylamino)-1,2-dioxohexan-3-yl]-6,6-difluoro-2-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-3-methylbutanoyl]-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide?
The canonical SMILES for (3S,3aS,6aR)-N-[1-(butan-2-ylamino)-1,2-dioxohexan-3-yl]-6,6-difluoro-2-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-3-methylbutanoyl]-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide is CCCC(NC(=O)[C@@H]1[C@H]2CCC(F)(F)[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](O)C(C)C)C(C)C)C(=O)C(=O)NC(C)CC.
What is the InChIKey of (3S,3aS,6aR)-N-[1-(butan-2-ylamino)-1,2-dioxohexan-3-yl]-6,6-difluoro-2-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-3-methylbutanoyl]-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide?
The InChIKey is OESSTMPSNVJEAA-SQMMLICUSA-N. The full InChI is InChI=1S/C28H46F2N4O6/c1-8-10-19(23(36)26(39)31-16(7)9-2)32-24(37)21-17-11-12-28(29,30)18(17)13-34(21)27(40)20(14(3)4)33-25(38)22(35)15(5)6/h14-22,35H,8-13H2,1-7H3,(H,31,39)(H,32,37)(H,33,38)/t16?,17-,18-,19?,20-,21-,22-/m0/s1.
What are the key properties of (3S,3aS,6aR)-N-[1-(butan-2-ylamino)-1,2-dioxohexan-3-yl]-6,6-difluoro-2-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-3-methylbutanoyl]-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide?
(3S,3aS,6aR)-N-[1-(butan-2-ylamino)-1,2-dioxohexan-3-yl]-6,6-difluoro-2-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-3-methylbutanoyl]-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide has a molecular weight of 572.69 g/mol, XLogP of 1.79, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aR)-N-[1-(butan-2-ylamino)-1,2-dioxohexan-3-yl]-6,6-difluoro-2-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-3-methylbutanoyl]-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide is sourced from PubChem (CID 70959703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).