tert-butyl (3S)-4-[(2S)-2-[[8-[2-[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidin-2-yl]-2-oxoethyl]-6,11-dihydro-5H-benzo[a]carbazol-3-yl]carbamoyl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate

C54H61N5O8 — CID 158698304

About tert-butyl (3S)-4-[(2S)-2-[[8-[2-[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidin-2-yl]-2-oxoethyl]-6,11-dihydro-5H-benzo[a]carbazol-3-yl]carbamoyl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate

tert-butyl (3S)-4-[(2S)-2-[[8-[2-[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidin-2-yl]-2-oxoethyl]-6,11-dihydro-5H-benzo[a]carbazol-3-yl]carbamoyl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate (PubChem CID 158698304) has the molecular formula C54H61N5O8 and a molecular weight of 908.11 g/mol. Its IUPAC name is tert-butyl (3S)-4-[(2S)-2-[[8-[2-[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidin-2-yl]-2-oxoethyl]-6,11-dihydro-5H-benzo[a]carbazol-3-yl]carbamoyl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate.

Molecular Properties

• Compound Name: tert-butyl (3S)-4-[(2S)-2-[[8-[2-[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidin-2-yl]-2-oxoethyl]-6,11-dihydro-5H-benzo[a]carbazol-3-yl]carbamoyl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate
• PubChem CID: 158698304
• Molecular Formula: C54H61N5O8
• Molecular Weight: 908.11 g/mol
• Exact Mass: 907.45
• IUPAC Name: tert-butyl (3S)-4-[(2S)-2-[[8-[2-[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidin-2-yl]-2-oxoethyl]-6,11-dihydro-5H-benzo[a]carbazol-3-yl]carbamoyl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate
• SMILES: CC(C)(C)OC(=O)C[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc2c(c1)CCc1c-2[nH]c2ccc(CC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)OC(C)(C)C)c3ccccc3)cc12)c1ccccc1
• InChI: InChI=1S/C54H61N5O8/c1-53(2,3)66-46(61)32-40(34-15-9-7-10-16-34)50(63)59-28-14-20-44(59)49(62)55-37-23-25-38-36(31-37)22-24-39-41-29-33(21-26-42(41)56-48(38)39)30-45(60)43-19-13-27-58(43)51(64)47(35-17-11-8-12-18-35)57-52(65)67-54(4,5)6/h7-12,15-18,21,23,25-26,29,31,40,43-44,47,56H,13-14,19-20,22,24,27-28,30,32H2,1-6H3,(H,55,62)(H,57,65)/t40-,43-,44-,47-/m0/s1
• InChIKey: IHFJMEVYIJWFLO-LUEJCCLMSA-N
• XLogP: 8.75
• TPSA: 167.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	908.11
LogP ≤ 5	8.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[(2S)-2-[[8-[2-[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidin-2-yl]-2-oxoethyl]-6,11-dihydro-5H-benzo[a]carbazol-3-yl]carbamoyl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate?

The IUPAC name of tert-butyl (3S)-4-[(2S)-2-[[8-[2-[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidin-2-yl]-2-oxoethyl]-6,11-dihydro-5H-benzo[a]carbazol-3-yl]carbamoyl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate (CID 158698304) is tert-butyl (3S)-4-[(2S)-2-[[8-[2-[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidin-2-yl]-2-oxoethyl]-6,11-dihydro-5H-benzo[a]carbazol-3-yl]carbamoyl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate.

What is the SMILES notation for tert-butyl (3S)-4-[(2S)-2-[[8-[2-[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidin-2-yl]-2-oxoethyl]-6,11-dihydro-5H-benzo[a]carbazol-3-yl]carbamoyl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate?

The canonical SMILES for tert-butyl (3S)-4-[(2S)-2-[[8-[2-[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidin-2-yl]-2-oxoethyl]-6,11-dihydro-5H-benzo[a]carbazol-3-yl]carbamoyl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate is CC(C)(C)OC(=O)C[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc2c(c1)CCc1c-2[nH]c2ccc(CC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)OC(C)(C)C)c3ccccc3)cc12)c1ccccc1.

What is the InChIKey of tert-butyl (3S)-4-[(2S)-2-[[8-[2-[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidin-2-yl]-2-oxoethyl]-6,11-dihydro-5H-benzo[a]carbazol-3-yl]carbamoyl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate?

The InChIKey is IHFJMEVYIJWFLO-LUEJCCLMSA-N. The full InChI is InChI=1S/C54H61N5O8/c1-53(2,3)66-46(61)32-40(34-15-9-7-10-16-34)50(63)59-28-14-20-44(59)49(62)55-37-23-25-38-36(31-37)22-24-39-41-29-33(21-26-42(41)56-48(38)39)30-45(60)43-19-13-27-58(43)51(64)47(35-17-11-8-12-18-35)57-52(65)67-54(4,5)6/h7-12,15-18,21,23,25-26,29,31,40,43-44,47,56H,13-14,19-20,22,24,27-28,30,32H2,1-6H3,(H,55,62)(H,57,65)/t40-,43-,44-,47-/m0/s1.

What are the key properties of tert-butyl (3S)-4-[(2S)-2-[[8-[2-[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidin-2-yl]-2-oxoethyl]-6,11-dihydro-5H-benzo[a]carbazol-3-yl]carbamoyl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate?

tert-butyl (3S)-4-[(2S)-2-[[8-[2-[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidin-2-yl]-2-oxoethyl]-6,11-dihydro-5H-benzo[a]carbazol-3-yl]carbamoyl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate has a molecular weight of 908.11 g/mol, XLogP of 8.75, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-4-[(2S)-2-[[8-[2-[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidin-2-yl]-2-oxoethyl]-6,11-dihydro-5H-benzo[a]carbazol-3-yl]carbamoyl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate is sourced from PubChem (CID 158698304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).