tert-butyl (3aR,6S,6aS)-6-hydroxy-1-[(2S)-4-methyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]pentanoyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrazole-2-carboxylate

C29H44N4O7 — CID 58639972

IUPACtert-butyl (3aR,6S,6aS)-6-hydroxy-1-[(2S)-4-methyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]pentanoyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrazole-2-carboxylate
SMILESCC(C)C[C@H](NC(=O)c1ccc(NC(=O)OC(C)(C)C)cc1)C(=O)N1[C@H]2[C@H](CC[C@@H]2O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C29H44N4O7/c1-17(2)15-21(31-24(35)18-9-12-20(13-10-18)30-26(37)39-28(3,4)5)25(36)33-23-19(11-14-22(23)34)16-32(33)27(38)40-29(6,7)8/h9-10,12-13,17,19,21-23,34H,11,14-16H2,1-8H3,(H,30,37)(H,31,35)/t19-,21+,22+,23+/m1/s1
InChIKeyIATWOOKMRZYRRD-SWUCNREESA-N
MW560.69 g/mol
LogP4.31
Rot. Bonds6

About tert-butyl (3aR,6S,6aS)-6-hydroxy-1-[(2S)-4-methyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]pentanoyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrazole-2-carboxylate

tert-butyl (3aR,6S,6aS)-6-hydroxy-1-[(2S)-4-methyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]pentanoyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrazole-2-carboxylate (PubChem CID 58639972) has the molecular formula C29H44N4O7 and a molecular weight of 560.69 g/mol. Its IUPAC name is tert-butyl (3aR,6S,6aS)-6-hydroxy-1-[(2S)-4-methyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]pentanoyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrazole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aR,6S,6aS)-6-hydroxy-1-[(2S)-4-methyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]pentanoyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrazole-2-carboxylate
PubChem CID58639972
Molecular FormulaC29H44N4O7
Molecular Weight560.69 g/mol
Exact Mass560.32
IUPAC Nametert-butyl (3aR,6S,6aS)-6-hydroxy-1-[(2S)-4-methyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]pentanoyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrazole-2-carboxylate
SMILESCC(C)C[C@H](NC(=O)c1ccc(NC(=O)OC(C)(C)C)cc1)C(=O)N1[C@H]2[C@H](CC[C@@H]2O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C29H44N4O7/c1-17(2)15-21(31-24(35)18-9-12-20(13-10-18)30-26(37)39-28(3,4)5)25(36)33-23-19(11-14-22(23)34)16-32(33)27(38)40-29(6,7)8/h9-10,12-13,17,19,21-23,34H,11,14-16H2,1-8H3,(H,30,37)(H,31,35)/t19-,21+,22+,23+/m1/s1
InChIKeyIATWOOKMRZYRRD-SWUCNREESA-N
XLogP4.31
TPSA137.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.69
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze tert-butyl (3aR,6S,6aS)-6-hydroxy-1-[(2S)-4-methyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]pentanoyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrazole-2-carboxylate with MolForge

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Related Compounds

tert-butyl (6aS)-4-benzoyl-1-[(2S)-2-[(4-tert-butylbenzoyl)amino]-4-methylpentanoyl]-6-hydroxy-3a,5,6,6a-tetrahydro-3H-pyrrolo[3,2-c]pyrazole-2-carboxylate
CID 68961238
methyl (2S)-3-hydroxy-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]propanoate
CID 9278088
tert-butyl 1-[(2S)-2-[(4-tert-butylbenzoyl)amino]-4-methylpentanoyl]-6-hydroxy-2,5,6,6a-tetrahydropyrrolo[3,2-b]pyrrole-4-carboxylate
CID 68959626
tert-butyl N-[4-(1-methoxypropan-2-ylcarbamoyl)phenyl]carbamate
CID 45351440
(2S)-3-hydroxy-2-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzoyl]amino]propanoic acid
CID 169151189
methyl 4-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]benzoate
CID 59991877
methyl 4-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]benzoate
CID 15540458
3-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-4-oxobutanoic acid
CID 10733521
N-[(2S)-1-[(6S,6aS)-6-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-tert-butylbenzamide
CID 68959475
tert-butyl N-[4-[1-(4-methylpentan-2-ylamino)ethyl]phenyl]carbamate
CID 107253386
tert-butyl N-[(2S)-1-(3-hydroxypyrrolidin-1-yl)-4-methyl-1-oxopentan-2-yl]carbamate
CID 10709372
tert-butyl N-[4-[[4-[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]benzoyl]phenyl]carbamoyl]phenyl]carbamate
CID 67687065

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aR,6S,6aS)-6-hydroxy-1-[(2S)-4-methyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]pentanoyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrazole-2-carboxylate?
The IUPAC name of tert-butyl (3aR,6S,6aS)-6-hydroxy-1-[(2S)-4-methyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]pentanoyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrazole-2-carboxylate (CID 58639972) is tert-butyl (3aR,6S,6aS)-6-hydroxy-1-[(2S)-4-methyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]pentanoyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrazole-2-carboxylate.
What is the SMILES notation for tert-butyl (3aR,6S,6aS)-6-hydroxy-1-[(2S)-4-methyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]pentanoyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrazole-2-carboxylate?
The canonical SMILES for tert-butyl (3aR,6S,6aS)-6-hydroxy-1-[(2S)-4-methyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]pentanoyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrazole-2-carboxylate is CC(C)C[C@H](NC(=O)c1ccc(NC(=O)OC(C)(C)C)cc1)C(=O)N1[C@H]2[C@H](CC[C@@H]2O)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3aR,6S,6aS)-6-hydroxy-1-[(2S)-4-methyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]pentanoyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrazole-2-carboxylate?
The InChIKey is IATWOOKMRZYRRD-SWUCNREESA-N. The full InChI is InChI=1S/C29H44N4O7/c1-17(2)15-21(31-24(35)18-9-12-20(13-10-18)30-26(37)39-28(3,4)5)25(36)33-23-19(11-14-22(23)34)16-32(33)27(38)40-29(6,7)8/h9-10,12-13,17,19,21-23,34H,11,14-16H2,1-8H3,(H,30,37)(H,31,35)/t19-,21+,22+,23+/m1/s1.
What are the key properties of tert-butyl (3aR,6S,6aS)-6-hydroxy-1-[(2S)-4-methyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]pentanoyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrazole-2-carboxylate?
tert-butyl (3aR,6S,6aS)-6-hydroxy-1-[(2S)-4-methyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]pentanoyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrazole-2-carboxylate has a molecular weight of 560.69 g/mol, XLogP of 4.31, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aR,6S,6aS)-6-hydroxy-1-[(2S)-4-methyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]pentanoyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrazole-2-carboxylate is sourced from PubChem (CID 58639972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).