ethyl N-[(2S)-1-[[(5S,8S,10aR)-8-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocin-5-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

C26H37N5O6 — CID 174255368

About ethyl N-[(2S)-1-[[(5S,8S,10aR)-8-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocin-5-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

ethyl N-[(2S)-1-[[(5S,8S,10aR)-8-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocin-5-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (PubChem CID 174255368) has the molecular formula C26H37N5O6 and a molecular weight of 515.61 g/mol. Its IUPAC name is ethyl N-[(2S)-1-[[(5S,8S,10aR)-8-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocin-5-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: ethyl N-[(2S)-1-[[(5S,8S,10aR)-8-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocin-5-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
• PubChem CID: 174255368
• Molecular Formula: C26H37N5O6
• Molecular Weight: 515.61 g/mol
• Exact Mass: 515.27
• IUPAC Name: ethyl N-[(2S)-1-[[(5S,8S,10aR)-8-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocin-5-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
• SMILES: CCOC(=O)N(C)[C@@H](C)C(=O)N[C@H]1CNCC[C@H]2CC[C@@H](C(=O)N[C@@H]3CCOc4ccccc43)N2C1=O
• InChI: InChI=1S/C26H37N5O6/c1-4-36-26(35)30(3)16(2)23(32)29-20-15-27-13-11-17-9-10-21(31(17)25(20)34)24(33)28-19-12-14-37-22-8-6-5-7-18(19)22/h5-8,16-17,19-21,27H,4,9-15H2,1-3H3,(H,28,33)(H,29,32)/t16-,17+,19+,20-,21-/m0/s1
• InChIKey: FECVTYUFPJDXFP-TYIUSFPZSA-N
• XLogP: 0.94
• TPSA: 129.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.61
LogP ≤ 5	0.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(2S)-1-[[(5S,8S,10aR)-8-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocin-5-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The IUPAC name of ethyl N-[(2S)-1-[[(5S,8S,10aR)-8-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocin-5-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (CID 174255368) is ethyl N-[(2S)-1-[[(5S,8S,10aR)-8-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocin-5-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.

What is the SMILES notation for ethyl N-[(2S)-1-[[(5S,8S,10aR)-8-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocin-5-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The canonical SMILES for ethyl N-[(2S)-1-[[(5S,8S,10aR)-8-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocin-5-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is CCOC(=O)N(C)[C@@H](C)C(=O)N[C@H]1CNCC[C@H]2CC[C@@H](C(=O)N[C@@H]3CCOc4ccccc43)N2C1=O.

What is the InChIKey of ethyl N-[(2S)-1-[[(5S,8S,10aR)-8-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocin-5-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The InChIKey is FECVTYUFPJDXFP-TYIUSFPZSA-N. The full InChI is InChI=1S/C26H37N5O6/c1-4-36-26(35)30(3)16(2)23(32)29-20-15-27-13-11-17-9-10-21(31(17)25(20)34)24(33)28-19-12-14-37-22-8-6-5-7-18(19)22/h5-8,16-17,19-21,27H,4,9-15H2,1-3H3,(H,28,33)(H,29,32)/t16-,17+,19+,20-,21-/m0/s1.

What are the key properties of ethyl N-[(2S)-1-[[(5S,8S,10aR)-8-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocin-5-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

ethyl N-[(2S)-1-[[(5S,8S,10aR)-8-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocin-5-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate has a molecular weight of 515.61 g/mol, XLogP of 0.94, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[(2S)-1-[[(5S,8S,10aR)-8-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocin-5-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 174255368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).