[(2S)-3-[[(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-methyl-3-oxopropyl]-tert-butylcarbamic acid

C34H50FN5O5 — CID 66972552

IUPAC[(2S)-3-[[(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-methyl-3-oxopropyl]-tert-butylcarbamic acid
SMILESC[C@@H](CN(C(=O)O)C(C)(C)C)C(=O)N[C@H](C(=O)N1C[C@H]2CCCN2C[C@H]1C(=O)N[C@H]1c2ccccc2C[C@@H]1F)C1CCCCC1
InChIInChI=1S/C34H50FN5O5/c1-21(18-40(33(44)45)34(2,3)4)30(41)36-28(22-11-6-5-7-12-22)32(43)39-19-24-14-10-16-38(24)20-27(39)31(42)37-29-25-15-9-8-13-23(25)17-26(29)35/h8-9,13,15,21-22,24,26-29H,5-7,10-12,14,16-20H2,1-4H3,(H,36,41)(H,37,42)(H,44,45)/t21-,24+,26-,27-,28-,29-/m0/s1
InChIKeyIGNHYSHFAGJGRY-BJWGUXJWSA-N
MW627.80 g/mol
LogP3.89
Rot. Bonds8

About [(2S)-3-[[(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-methyl-3-oxopropyl]-tert-butylcarbamic acid

[(2S)-3-[[(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-methyl-3-oxopropyl]-tert-butylcarbamic acid (PubChem CID 66972552) has the molecular formula C34H50FN5O5 and a molecular weight of 627.80 g/mol. Its IUPAC name is [(2S)-3-[[(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-methyl-3-oxopropyl]-tert-butylcarbamic acid.

Molecular Properties

Compound Name[(2S)-3-[[(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-methyl-3-oxopropyl]-tert-butylcarbamic acid
PubChem CID66972552
Molecular FormulaC34H50FN5O5
Molecular Weight627.80 g/mol
Exact Mass627.38
IUPAC Name[(2S)-3-[[(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-methyl-3-oxopropyl]-tert-butylcarbamic acid
SMILESC[C@@H](CN(C(=O)O)C(C)(C)C)C(=O)N[C@H](C(=O)N1C[C@H]2CCCN2C[C@H]1C(=O)N[C@H]1c2ccccc2C[C@@H]1F)C1CCCCC1
InChIInChI=1S/C34H50FN5O5/c1-21(18-40(33(44)45)34(2,3)4)30(41)36-28(22-11-6-5-7-12-22)32(43)39-19-24-14-10-16-38(24)20-27(39)31(42)37-29-25-15-9-8-13-23(25)17-26(29)35/h8-9,13,15,21-22,24,26-29H,5-7,10-12,14,16-20H2,1-4H3,(H,36,41)(H,37,42)(H,44,45)/t21-,24+,26-,27-,28-,29-/m0/s1
InChIKeyIGNHYSHFAGJGRY-BJWGUXJWSA-N
XLogP3.89
TPSA122.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.80
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [(2S)-3-[[(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-methyl-3-oxopropyl]-tert-butylcarbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[[(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-methyl-3-oxopropyl]-tert-butylcarbamic acid?
The IUPAC name of [(2S)-3-[[(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-methyl-3-oxopropyl]-tert-butylcarbamic acid (CID 66972552) is [(2S)-3-[[(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-methyl-3-oxopropyl]-tert-butylcarbamic acid.
What is the SMILES notation for [(2S)-3-[[(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-methyl-3-oxopropyl]-tert-butylcarbamic acid?
The canonical SMILES for [(2S)-3-[[(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-methyl-3-oxopropyl]-tert-butylcarbamic acid is C[C@@H](CN(C(=O)O)C(C)(C)C)C(=O)N[C@H](C(=O)N1C[C@H]2CCCN2C[C@H]1C(=O)N[C@H]1c2ccccc2C[C@@H]1F)C1CCCCC1.
What is the InChIKey of [(2S)-3-[[(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-methyl-3-oxopropyl]-tert-butylcarbamic acid?
The InChIKey is IGNHYSHFAGJGRY-BJWGUXJWSA-N. The full InChI is InChI=1S/C34H50FN5O5/c1-21(18-40(33(44)45)34(2,3)4)30(41)36-28(22-11-6-5-7-12-22)32(43)39-19-24-14-10-16-38(24)20-27(39)31(42)37-29-25-15-9-8-13-23(25)17-26(29)35/h8-9,13,15,21-22,24,26-29H,5-7,10-12,14,16-20H2,1-4H3,(H,36,41)(H,37,42)(H,44,45)/t21-,24+,26-,27-,28-,29-/m0/s1.
What are the key properties of [(2S)-3-[[(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-methyl-3-oxopropyl]-tert-butylcarbamic acid?
[(2S)-3-[[(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-methyl-3-oxopropyl]-tert-butylcarbamic acid has a molecular weight of 627.80 g/mol, XLogP of 3.89, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-[[(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-methyl-3-oxopropyl]-tert-butylcarbamic acid is sourced from PubChem (CID 66972552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).