tert-butyl N-[(2S,3S)-6-[[4-[3-[bis(2-methoxyethyl)amino]propyl]phenyl]methyl-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate

C42H59N3O7 — CID 54079543

About tert-butyl N-[(2S,3S)-6-[[4-[3-[bis(2-methoxyethyl)amino]propyl]phenyl]methyl-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate

tert-butyl N-[(2S,3S)-6-[[4-[3-[bis(2-methoxyethyl)amino]propyl]phenyl]methyl-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate (PubChem CID 54079543) has the molecular formula C42H59N3O7 and a molecular weight of 717.95 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S)-6-[[4-[3-[bis(2-methoxyethyl)amino]propyl]phenyl]methyl-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S,3S)-6-[[4-[3-[bis(2-methoxyethyl)amino]propyl]phenyl]methyl-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
• PubChem CID: 54079543
• Molecular Formula: C42H59N3O7
• Molecular Weight: 717.95 g/mol
• Exact Mass: 717.44
• IUPAC Name: tert-butyl N-[(2S,3S)-6-[[4-[3-[bis(2-methoxyethyl)amino]propyl]phenyl]methyl-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
• SMILES: COCCN(CCCc1ccc(CN(C(=O)CC[C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)[C@H]2c3ccccc3C[C@H]2O)cc1)CCOC
• InChI: InChI=1S/C42H59N3O7/c1-42(2,3)52-41(49)43-36(28-32-12-7-6-8-13-32)37(46)21-22-39(48)45(40-35-16-10-9-15-34(35)29-38(40)47)30-33-19-17-31(18-20-33)14-11-23-44(24-26-50-4)25-27-51-5/h6-10,12-13,15-20,36-38,40,46-47H,11,14,21-30H2,1-5H3,(H,43,49)/t36-,37-,38+,40-/m0/s1
• InChIKey: MMCRIZPGALZBPG-PKPHRPFPSA-N
• XLogP: 5.48
• TPSA: 120.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.95
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[(2S,3S)-6-[[4-[3-[bis(2-methoxyethyl)amino]propyl]phenyl]methyl-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate (CID 54079543) is tert-butyl N-[(2S,3S)-6-[[4-[3-[bis(2-methoxyethyl)amino]propyl]phenyl]methyl-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[(2S,3S)-6-[[4-[3-[bis(2-methoxyethyl)amino]propyl]phenyl]methyl-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate is COCCN(CCCc1ccc(CN(C(=O)CC[C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)[C@H]2c3ccccc3C[C@H]2O)cc1)CCOC.

What is the InChIKey of tert-butyl N-[(2S,3S)-6-[[4-[3-[bis(2-methoxyethyl)amino]propyl]phenyl]methyl-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate?

The InChIKey is MMCRIZPGALZBPG-PKPHRPFPSA-N. The full InChI is InChI=1S/C42H59N3O7/c1-42(2,3)52-41(49)43-36(28-32-12-7-6-8-13-32)37(46)21-22-39(48)45(40-35-16-10-9-15-34(35)29-38(40)47)30-33-19-17-31(18-20-33)14-11-23-44(24-26-50-4)25-27-51-5/h6-10,12-13,15-20,36-38,40,46-47H,11,14,21-30H2,1-5H3,(H,43,49)/t36-,37-,38+,40-/m0/s1.

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

tert-butyl N-[(2S,3S)-6-[[4-[3-[bis(2-methoxyethyl)amino]propyl]phenyl]methyl-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate has a molecular weight of 717.95 g/mol, XLogP of 5.48, 20 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S,3S)-6-[[4-[3-[bis(2-methoxyethyl)amino]propyl]phenyl]methyl-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate is sourced from PubChem (CID 54079543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).