ethyl N-[(2S,3S)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate

C37H47N3O7 — CID 54256518

About ethyl N-[(2S,3S)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate

ethyl N-[(2S,3S)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate (PubChem CID 54256518) has the molecular formula C37H47N3O7 and a molecular weight of 645.80 g/mol. Its IUPAC name is ethyl N-[(2S,3S)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate.

Molecular Properties

• Compound Name: ethyl N-[(2S,3S)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate
• PubChem CID: 54256518
• Molecular Formula: C37H47N3O7
• Molecular Weight: 645.80 g/mol
• Exact Mass: 645.34
• IUPAC Name: ethyl N-[(2S,3S)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate
• SMILES: CCOC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CCC(=O)N(Cc1ccc(OCCN2CCOCC2)cc1)[C@H]1c2ccccc2C[C@H]1O
• InChI: InChI=1S/C37H47N3O7/c1-2-46-37(44)38-32(24-27-8-4-3-5-9-27)33(41)16-17-35(43)40(36-31-11-7-6-10-29(31)25-34(36)42)26-28-12-14-30(15-13-28)47-23-20-39-18-21-45-22-19-39/h3-15,32-34,36,41-42H,2,16-26H2,1H3,(H,38,44)/t32-,33-,34+,36-/m0/s1
• InChIKey: RALKTQPWWUPEFK-BCZBACRNSA-N
• XLogP: 3.88
• TPSA: 120.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	645.80
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(2S,3S)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate?

The IUPAC name of ethyl N-[(2S,3S)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate (CID 54256518) is ethyl N-[(2S,3S)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate.

What is the SMILES notation for ethyl N-[(2S,3S)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate?

The canonical SMILES for ethyl N-[(2S,3S)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate is CCOC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CCC(=O)N(Cc1ccc(OCCN2CCOCC2)cc1)[C@H]1c2ccccc2C[C@H]1O.

What is the InChIKey of ethyl N-[(2S,3S)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate?

The InChIKey is RALKTQPWWUPEFK-BCZBACRNSA-N. The full InChI is InChI=1S/C37H47N3O7/c1-2-46-37(44)38-32(24-27-8-4-3-5-9-27)33(41)16-17-35(43)40(36-31-11-7-6-10-29(31)25-34(36)42)26-28-12-14-30(15-13-28)47-23-20-39-18-21-45-22-19-39/h3-15,32-34,36,41-42H,2,16-26H2,1H3,(H,38,44)/t32-,33-,34+,36-/m0/s1.

What are the key properties of ethyl N-[(2S,3S)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate?

ethyl N-[(2S,3S)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate has a molecular weight of 645.80 g/mol, XLogP of 3.88, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[(2S,3S)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate is sourced from PubChem (CID 54256518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).