[(2S)-1-[[(1S)-2-[(3S,8aR)-3-[[(1S,2S)-2-fluoro-2,3-dihydro-1H-inden-1-yl]carbamoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-cyclohexyl-2-oxoethyl]amino]-2,4,4-trimethyl-1-oxopentan-3-yl]carbamic acid

C34H50FN5O5 — CID 66972551

IUPAC[(2S)-1-[[(1S)-2-[(3S,8aR)-3-[[(1S,2S)-2-fluoro-2,3-dihydro-1H-inden-1-yl]carbamoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-cyclohexyl-2-oxoethyl]amino]-2,4,4-trimethyl-1-oxopentan-3-yl]carbamic acid
SMILESC[C@H](C(=O)N[C@H](C(=O)N1C[C@H]2CCCN2C[C@H]1C(=O)N[C@H]1c2ccccc2C[C@@H]1F)C1CCCCC1)C(NC(=O)O)C(C)(C)C
InChIInChI=1S/C34H50FN5O5/c1-20(29(34(2,3)4)38-33(44)45)30(41)36-27(21-11-6-5-7-12-21)32(43)40-18-23-14-10-16-39(23)19-26(40)31(42)37-28-24-15-9-8-13-22(24)17-25(28)35/h8-9,13,15,20-21,23,25-29,38H,5-7,10-12,14,16-19H2,1-4H3,(H,36,41)(H,37,42)(H,44,45)/t20-,23+,25-,26-,27-,28-,29?/m0/s1
InChIKeyVWQLPGXNMQXEIY-UMAMNQIDSA-N
MW627.80 g/mol
LogP3.80
Rot. Bonds8

About [(2S)-1-[[(1S)-2-[(3S,8aR)-3-[[(1S,2S)-2-fluoro-2,3-dihydro-1H-inden-1-yl]carbamoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-cyclohexyl-2-oxoethyl]amino]-2,4,4-trimethyl-1-oxopentan-3-yl]carbamic acid

[(2S)-1-[[(1S)-2-[(3S,8aR)-3-[[(1S,2S)-2-fluoro-2,3-dihydro-1H-inden-1-yl]carbamoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-cyclohexyl-2-oxoethyl]amino]-2,4,4-trimethyl-1-oxopentan-3-yl]carbamic acid (PubChem CID 66972551) has the molecular formula C34H50FN5O5 and a molecular weight of 627.80 g/mol. Its IUPAC name is [(2S)-1-[[(1S)-2-[(3S,8aR)-3-[[(1S,2S)-2-fluoro-2,3-dihydro-1H-inden-1-yl]carbamoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-cyclohexyl-2-oxoethyl]amino]-2,4,4-trimethyl-1-oxopentan-3-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-1-[[(1S)-2-[(3S,8aR)-3-[[(1S,2S)-2-fluoro-2,3-dihydro-1H-inden-1-yl]carbamoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-cyclohexyl-2-oxoethyl]amino]-2,4,4-trimethyl-1-oxopentan-3-yl]carbamic acid
PubChem CID66972551
Molecular FormulaC34H50FN5O5
Molecular Weight627.80 g/mol
Exact Mass627.38
IUPAC Name[(2S)-1-[[(1S)-2-[(3S,8aR)-3-[[(1S,2S)-2-fluoro-2,3-dihydro-1H-inden-1-yl]carbamoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-cyclohexyl-2-oxoethyl]amino]-2,4,4-trimethyl-1-oxopentan-3-yl]carbamic acid
SMILESC[C@H](C(=O)N[C@H](C(=O)N1C[C@H]2CCCN2C[C@H]1C(=O)N[C@H]1c2ccccc2C[C@@H]1F)C1CCCCC1)C(NC(=O)O)C(C)(C)C
InChIInChI=1S/C34H50FN5O5/c1-20(29(34(2,3)4)38-33(44)45)30(41)36-27(21-11-6-5-7-12-21)32(43)40-18-23-14-10-16-39(23)19-26(40)31(42)37-28-24-15-9-8-13-22(24)17-25(28)35/h8-9,13,15,20-21,23,25-29,38H,5-7,10-12,14,16-19H2,1-4H3,(H,36,41)(H,37,42)(H,44,45)/t20-,23+,25-,26-,27-,28-,29?/m0/s1
InChIKeyVWQLPGXNMQXEIY-UMAMNQIDSA-N
XLogP3.80
TPSA131.08 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.80
LogP ≤ 53.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-[[(1S)-2-[(3S,8aR)-3-[[(1S,2S)-2-fluoro-2,3-dihydro-1H-inden-1-yl]carbamoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-cyclohexyl-2-oxoethyl]amino]-2,4,4-trimethyl-1-oxopentan-3-yl]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(1S)-2-[(3S,8aR)-3-[[(1S,2S)-2-fluoro-2,3-dihydro-1H-inden-1-yl]carbamoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-cyclohexyl-2-oxoethyl]amino]-2,4,4-trimethyl-1-oxopentan-3-yl]carbamic acid?
The IUPAC name of [(2S)-1-[[(1S)-2-[(3S,8aR)-3-[[(1S,2S)-2-fluoro-2,3-dihydro-1H-inden-1-yl]carbamoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-cyclohexyl-2-oxoethyl]amino]-2,4,4-trimethyl-1-oxopentan-3-yl]carbamic acid (CID 66972551) is [(2S)-1-[[(1S)-2-[(3S,8aR)-3-[[(1S,2S)-2-fluoro-2,3-dihydro-1H-inden-1-yl]carbamoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-cyclohexyl-2-oxoethyl]amino]-2,4,4-trimethyl-1-oxopentan-3-yl]carbamic acid.
What is the SMILES notation for [(2S)-1-[[(1S)-2-[(3S,8aR)-3-[[(1S,2S)-2-fluoro-2,3-dihydro-1H-inden-1-yl]carbamoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-cyclohexyl-2-oxoethyl]amino]-2,4,4-trimethyl-1-oxopentan-3-yl]carbamic acid?
The canonical SMILES for [(2S)-1-[[(1S)-2-[(3S,8aR)-3-[[(1S,2S)-2-fluoro-2,3-dihydro-1H-inden-1-yl]carbamoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-cyclohexyl-2-oxoethyl]amino]-2,4,4-trimethyl-1-oxopentan-3-yl]carbamic acid is C[C@H](C(=O)N[C@H](C(=O)N1C[C@H]2CCCN2C[C@H]1C(=O)N[C@H]1c2ccccc2C[C@@H]1F)C1CCCCC1)C(NC(=O)O)C(C)(C)C.
What is the InChIKey of [(2S)-1-[[(1S)-2-[(3S,8aR)-3-[[(1S,2S)-2-fluoro-2,3-dihydro-1H-inden-1-yl]carbamoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-cyclohexyl-2-oxoethyl]amino]-2,4,4-trimethyl-1-oxopentan-3-yl]carbamic acid?
The InChIKey is VWQLPGXNMQXEIY-UMAMNQIDSA-N. The full InChI is InChI=1S/C34H50FN5O5/c1-20(29(34(2,3)4)38-33(44)45)30(41)36-27(21-11-6-5-7-12-21)32(43)40-18-23-14-10-16-39(23)19-26(40)31(42)37-28-24-15-9-8-13-22(24)17-25(28)35/h8-9,13,15,20-21,23,25-29,38H,5-7,10-12,14,16-19H2,1-4H3,(H,36,41)(H,37,42)(H,44,45)/t20-,23+,25-,26-,27-,28-,29?/m0/s1.
What are the key properties of [(2S)-1-[[(1S)-2-[(3S,8aR)-3-[[(1S,2S)-2-fluoro-2,3-dihydro-1H-inden-1-yl]carbamoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-cyclohexyl-2-oxoethyl]amino]-2,4,4-trimethyl-1-oxopentan-3-yl]carbamic acid?
[(2S)-1-[[(1S)-2-[(3S,8aR)-3-[[(1S,2S)-2-fluoro-2,3-dihydro-1H-inden-1-yl]carbamoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-cyclohexyl-2-oxoethyl]amino]-2,4,4-trimethyl-1-oxopentan-3-yl]carbamic acid has a molecular weight of 627.80 g/mol, XLogP of 3.80, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(1S)-2-[(3S,8aR)-3-[[(1S,2S)-2-fluoro-2,3-dihydro-1H-inden-1-yl]carbamoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-cyclohexyl-2-oxoethyl]amino]-2,4,4-trimethyl-1-oxopentan-3-yl]carbamic acid is sourced from PubChem (CID 66972551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).