tert-butyl (3S,3aS,6aR)-3-[[(2S,3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate

C22H37N3O5 — CID 129384953

IUPACtert-butyl (3S,3aS,6aR)-3-[[(2S,3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
SMILESCCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)OC(C)(C)C)[C@H](O)C(=O)NC1CC1
InChIInChI=1S/C22H37N3O5/c1-5-7-16(18(26)20(28)23-14-10-11-14)24-19(27)17-15-9-6-8-13(15)12-25(17)21(29)30-22(2,3)4/h13-18,26H,5-12H2,1-4H3,(H,23,28)(H,24,27)/t13-,15-,16-,17-,18-/m0/s1
InChIKeyGMJOPHHTSZTVSZ-HILJTLORSA-N
MW423.55 g/mol
LogP1.95
Rot. Bonds7

About tert-butyl (3S,3aS,6aR)-3-[[(2S,3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate

tert-butyl (3S,3aS,6aR)-3-[[(2S,3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate (PubChem CID 129384953) has the molecular formula C22H37N3O5 and a molecular weight of 423.55 g/mol. Its IUPAC name is tert-butyl (3S,3aS,6aR)-3-[[(2S,3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,3aS,6aR)-3-[[(2S,3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
PubChem CID129384953
Molecular FormulaC22H37N3O5
Molecular Weight423.55 g/mol
Exact Mass423.27
IUPAC Nametert-butyl (3S,3aS,6aR)-3-[[(2S,3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
SMILESCCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)OC(C)(C)C)[C@H](O)C(=O)NC1CC1
InChIInChI=1S/C22H37N3O5/c1-5-7-16(18(26)20(28)23-14-10-11-14)24-19(27)17-15-9-6-8-13(15)12-25(17)21(29)30-22(2,3)4/h13-18,26H,5-12H2,1-4H3,(H,23,28)(H,24,27)/t13-,15-,16-,17-,18-/m0/s1
InChIKeyGMJOPHHTSZTVSZ-HILJTLORSA-N
XLogP1.95
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.55
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze tert-butyl (3S,3aS,6aR)-3-[[(2S,3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[(2S)-2-[(3S,3aS,6aR)-3-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 140541692
[(2S)-2-[(3aS,6aR)-3-[[(2S,3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-tert-butylcarbamic acid
CID 87118394
(3R,3aS,6aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 97106859
(3R,3aS,6aS)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 97106860
(3S,3aS,6aR)-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-2-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 59519871
(3S,3aS,6aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
CID 51441239
1-[5-[[1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 68771456
(3S,3aS,6aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid;tert-butyl (3aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 162023448
(3S,3aS,6aR)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3-methylbut-3-enoyl]-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 66694148
tert-butyl (3aS,6aR)-3-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 147356037
(3S,3aS,6aR)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-[[5-(3-cyclohexyl-1-methylcyclopentyl)pyrazine-2-carbonyl]amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 147030660
tert-butyl (1R,2S,5S)-2-[[(2S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 162695388

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,3aS,6aR)-3-[[(2S,3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
The IUPAC name of tert-butyl (3S,3aS,6aR)-3-[[(2S,3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate (CID 129384953) is tert-butyl (3S,3aS,6aR)-3-[[(2S,3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate.
What is the SMILES notation for tert-butyl (3S,3aS,6aR)-3-[[(2S,3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
The canonical SMILES for tert-butyl (3S,3aS,6aR)-3-[[(2S,3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate is CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)OC(C)(C)C)[C@H](O)C(=O)NC1CC1.
What is the InChIKey of tert-butyl (3S,3aS,6aR)-3-[[(2S,3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
The InChIKey is GMJOPHHTSZTVSZ-HILJTLORSA-N. The full InChI is InChI=1S/C22H37N3O5/c1-5-7-16(18(26)20(28)23-14-10-11-14)24-19(27)17-15-9-6-8-13(15)12-25(17)21(29)30-22(2,3)4/h13-18,26H,5-12H2,1-4H3,(H,23,28)(H,24,27)/t13-,15-,16-,17-,18-/m0/s1.
What are the key properties of tert-butyl (3S,3aS,6aR)-3-[[(2S,3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
tert-butyl (3S,3aS,6aR)-3-[[(2S,3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate has a molecular weight of 423.55 g/mol, XLogP of 1.95, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,3aS,6aR)-3-[[(2S,3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate is sourced from PubChem (CID 129384953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).