[(2S)-1-[[(3aS,4R,6aR)-2-benzhydryl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4,6,6-trimethyl-1-oxoheptan-2-yl]-methylcarbamic acid

C32H45N3O3 — CID 66591008

IUPAC[(2S)-1-[[(3aS,4R,6aR)-2-benzhydryl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4,6,6-trimethyl-1-oxoheptan-2-yl]-methylcarbamic acid
SMILESCC(C[C@@H](C(=O)N[C@@H]1CC[C@H]2CN(C(c3ccccc3)c3ccccc3)C[C@H]21)N(C)C(=O)O)CC(C)(C)C
InChIInChI=1S/C32H45N3O3/c1-22(19-32(2,3)4)18-28(34(5)31(37)38)30(36)33-27-17-16-25-20-35(21-26(25)27)29(23-12-8-6-9-13-23)24-14-10-7-11-15-24/h6-15,22,25-29H,16-21H2,1-5H3,(H,33,36)(H,37,38)/t22?,25-,26+,27+,28-/m0/s1
InChIKeyLADZETVCEDJXND-OMWNETRBSA-N
MW519.73 g/mol
LogP6.04
Rot. Bonds9

About [(2S)-1-[[(3aS,4R,6aR)-2-benzhydryl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4,6,6-trimethyl-1-oxoheptan-2-yl]-methylcarbamic acid

[(2S)-1-[[(3aS,4R,6aR)-2-benzhydryl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4,6,6-trimethyl-1-oxoheptan-2-yl]-methylcarbamic acid (PubChem CID 66591008) has the molecular formula C32H45N3O3 and a molecular weight of 519.73 g/mol. Its IUPAC name is [(2S)-1-[[(3aS,4R,6aR)-2-benzhydryl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4,6,6-trimethyl-1-oxoheptan-2-yl]-methylcarbamic acid.

Molecular Properties

Compound Name[(2S)-1-[[(3aS,4R,6aR)-2-benzhydryl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4,6,6-trimethyl-1-oxoheptan-2-yl]-methylcarbamic acid
PubChem CID66591008
Molecular FormulaC32H45N3O3
Molecular Weight519.73 g/mol
Exact Mass519.35
IUPAC Name[(2S)-1-[[(3aS,4R,6aR)-2-benzhydryl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4,6,6-trimethyl-1-oxoheptan-2-yl]-methylcarbamic acid
SMILESCC(C[C@@H](C(=O)N[C@@H]1CC[C@H]2CN(C(c3ccccc3)c3ccccc3)C[C@H]21)N(C)C(=O)O)CC(C)(C)C
InChIInChI=1S/C32H45N3O3/c1-22(19-32(2,3)4)18-28(34(5)31(37)38)30(36)33-27-17-16-25-20-35(21-26(25)27)29(23-12-8-6-9-13-23)24-14-10-7-11-15-24/h6-15,22,25-29H,16-21H2,1-5H3,(H,33,36)(H,37,38)/t22?,25-,26+,27+,28-/m0/s1
InChIKeyLADZETVCEDJXND-OMWNETRBSA-N
XLogP6.04
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.73
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [(2S)-1-[[(3aS,4R,6aR)-2-benzhydryl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4,6,6-trimethyl-1-oxoheptan-2-yl]-methylcarbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(3aS,4R,6aR)-2-benzhydryl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4,6,6-trimethyl-1-oxoheptan-2-yl]-methylcarbamic acid?
The IUPAC name of [(2S)-1-[[(3aS,4R,6aR)-2-benzhydryl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4,6,6-trimethyl-1-oxoheptan-2-yl]-methylcarbamic acid (CID 66591008) is [(2S)-1-[[(3aS,4R,6aR)-2-benzhydryl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4,6,6-trimethyl-1-oxoheptan-2-yl]-methylcarbamic acid.
What is the SMILES notation for [(2S)-1-[[(3aS,4R,6aR)-2-benzhydryl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4,6,6-trimethyl-1-oxoheptan-2-yl]-methylcarbamic acid?
The canonical SMILES for [(2S)-1-[[(3aS,4R,6aR)-2-benzhydryl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4,6,6-trimethyl-1-oxoheptan-2-yl]-methylcarbamic acid is CC(C[C@@H](C(=O)N[C@@H]1CC[C@H]2CN(C(c3ccccc3)c3ccccc3)C[C@H]21)N(C)C(=O)O)CC(C)(C)C.
What is the InChIKey of [(2S)-1-[[(3aS,4R,6aR)-2-benzhydryl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4,6,6-trimethyl-1-oxoheptan-2-yl]-methylcarbamic acid?
The InChIKey is LADZETVCEDJXND-OMWNETRBSA-N. The full InChI is InChI=1S/C32H45N3O3/c1-22(19-32(2,3)4)18-28(34(5)31(37)38)30(36)33-27-17-16-25-20-35(21-26(25)27)29(23-12-8-6-9-13-23)24-14-10-7-11-15-24/h6-15,22,25-29H,16-21H2,1-5H3,(H,33,36)(H,37,38)/t22?,25-,26+,27+,28-/m0/s1.
What are the key properties of [(2S)-1-[[(3aS,4R,6aR)-2-benzhydryl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4,6,6-trimethyl-1-oxoheptan-2-yl]-methylcarbamic acid?
[(2S)-1-[[(3aS,4R,6aR)-2-benzhydryl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4,6,6-trimethyl-1-oxoheptan-2-yl]-methylcarbamic acid has a molecular weight of 519.73 g/mol, XLogP of 6.04, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(3aS,4R,6aR)-2-benzhydryl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4,6,6-trimethyl-1-oxoheptan-2-yl]-methylcarbamic acid is sourced from PubChem (CID 66591008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).