1-bicyclo[2.2.1]heptanyl N-[(2S,3S,5R)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-6-oxo-1-phenylhexan-2-yl]carbamate

C42H53N3O7 — CID 70058685

About 1-bicyclo[2.2.1]heptanyl N-[(2S,3S,5R)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-6-oxo-1-phenylhexan-2-yl]carbamate

1-bicyclo[2.2.1]heptanyl N-[(2S,3S,5R)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-6-oxo-1-phenylhexan-2-yl]carbamate (PubChem CID 70058685) has the molecular formula C42H53N3O7 and a molecular weight of 711.90 g/mol. Its IUPAC name is 1-bicyclo[2.2.1]heptanyl N-[(2S,3S,5R)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-6-oxo-1-phenylhexan-2-yl]carbamate.

Molecular Properties

• Compound Name: 1-bicyclo[2.2.1]heptanyl N-[(2S,3S,5R)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-6-oxo-1-phenylhexan-2-yl]carbamate
• PubChem CID: 70058685
• Molecular Formula: C42H53N3O7
• Molecular Weight: 711.90 g/mol
• Exact Mass: 711.39
• IUPAC Name: 1-bicyclo[2.2.1]heptanyl N-[(2S,3S,5R)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-6-oxo-1-phenylhexan-2-yl]carbamate
• SMILES: O=C(N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccc(OCCN2CCOCC2)cc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)OC12CCC(CC1)C2
• InChI: InChI=1S/C42H53N3O7/c46-37(36(25-29-6-2-1-3-7-29)43-41(49)52-42-16-14-31(28-42)15-17-42)27-33(40(48)44-39-35-9-5-4-8-32(35)26-38(39)47)24-30-10-12-34(13-11-30)51-23-20-45-18-21-50-22-19-45/h1-13,31,33,36-39,46-47H,14-28H2,(H,43,49)(H,44,48)/t31?,33-,36+,37+,38-,39+,42?/m1/s1
• InChIKey: VCTSMIQRGPCYTK-UAOZNFPMSA-N
• XLogP: 4.75
• TPSA: 129.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	711.90
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-bicyclo[2.2.1]heptanyl N-[(2S,3S,5R)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-6-oxo-1-phenylhexan-2-yl]carbamate?

The IUPAC name of 1-bicyclo[2.2.1]heptanyl N-[(2S,3S,5R)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-6-oxo-1-phenylhexan-2-yl]carbamate (CID 70058685) is 1-bicyclo[2.2.1]heptanyl N-[(2S,3S,5R)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-6-oxo-1-phenylhexan-2-yl]carbamate.

What is the SMILES notation for 1-bicyclo[2.2.1]heptanyl N-[(2S,3S,5R)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-6-oxo-1-phenylhexan-2-yl]carbamate?

The canonical SMILES for 1-bicyclo[2.2.1]heptanyl N-[(2S,3S,5R)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-6-oxo-1-phenylhexan-2-yl]carbamate is O=C(N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccc(OCCN2CCOCC2)cc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)OC12CCC(CC1)C2.

What is the InChIKey of 1-bicyclo[2.2.1]heptanyl N-[(2S,3S,5R)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-6-oxo-1-phenylhexan-2-yl]carbamate?

The InChIKey is VCTSMIQRGPCYTK-UAOZNFPMSA-N. The full InChI is InChI=1S/C42H53N3O7/c46-37(36(25-29-6-2-1-3-7-29)43-41(49)52-42-16-14-31(28-42)15-17-42)27-33(40(48)44-39-35-9-5-4-8-32(35)26-38(39)47)24-30-10-12-34(13-11-30)51-23-20-45-18-21-50-22-19-45/h1-13,31,33,36-39,46-47H,14-28H2,(H,43,49)(H,44,48)/t31?,33-,36+,37+,38-,39+,42?/m1/s1.

What are the key properties of 1-bicyclo[2.2.1]heptanyl N-[(2S,3S,5R)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-6-oxo-1-phenylhexan-2-yl]carbamate?

1-bicyclo[2.2.1]heptanyl N-[(2S,3S,5R)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-6-oxo-1-phenylhexan-2-yl]carbamate has a molecular weight of 711.90 g/mol, XLogP of 4.75, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-bicyclo[2.2.1]heptanyl N-[(2S,3S,5R)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-6-oxo-1-phenylhexan-2-yl]carbamate is sourced from PubChem (CID 70058685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).