tert-butyl N-[6-[[(1R,3R)-1,3-dihydroxy-2,3-dihydroinden-1-yl]amino]-3-hydroxy-5-[(3-hydroxyphenyl)methyl]-6-oxo-1-phenylhexan-2-yl]carbamate

About tert-butyl N-[6-[[(1R,3R)-1,3-dihydroxy-2,3-dihydroinden-1-yl]amino]-3-hydroxy-5-[(3-hydroxyphenyl)methyl]-6-oxo-1-phenylhexan-2-yl]carbamate

tert-butyl N-[6-[[(1R,3R)-1,3-dihydroxy-2,3-dihydroinden-1-yl]amino]-3-hydroxy-5-[(3-hydroxyphenyl)methyl]-6-oxo-1-phenylhexan-2-yl]carbamate (PubChem CID 70058134) has the molecular formula C33H40N2O7 and a molecular weight of 576.69 g/mol. Its IUPAC name is tert-butyl N-[6-[[(1R,3R)-1,3-dihydroxy-2,3-dihydroinden-1-yl]amino]-3-hydroxy-5-[(3-hydroxyphenyl)methyl]-6-oxo-1-phenylhexan-2-yl]carbamate.

Molecular Properties

Compound Name	tert-butyl N-[6-[[(1R,3R)-1,3-dihydroxy-2,3-dihydroinden-1-yl]amino]-3-hydroxy-5-[(3-hydroxyphenyl)methyl]-6-oxo-1-phenylhexan-2-yl]carbamate
PubChem CID	70058134
Molecular Formula	C33H40N2O7
Molecular Weight	576.69 g/mol
Exact Mass	576.28
IUPAC Name	tert-butyl N-[6-[[(1R,3R)-1,3-dihydroxy-2,3-dihydroinden-1-yl]amino]-3-hydroxy-5-[(3-hydroxyphenyl)methyl]-6-oxo-1-phenylhexan-2-yl]carbamate
SMILES	CC(C)(C)OC(=O)NC(Cc1ccccc1)C(O)CC(Cc1cccc(O)c1)C(=O)N[C@@]1(O)C[C@@H](O)c2ccccc21
InChI	InChI=1S/C33H40N2O7/c1-32(2,3)42-31(40)34-27(18-21-10-5-4-6-11-21)28(37)19-23(16-22-12-9-13-24(36)17-22)30(39)35-33(41)20-29(38)25-14-7-8-15-26(25)33/h4-15,17,23,27-29,36-38,41H,16,18-20H2,1-3H3,(H,34,40)(H,35,39)/t23?,27?,28?,29-,33-/m1/s1
InChIKey	GCPCPSQLSWHUDT-FJNHWADRSA-N
XLogP	3.84
TPSA	148.35 Å²
H-Bond Donors	6
H-Bond Acceptors	7
Rotatable Bonds	10
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.69
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[[(1R,3R)-1,3-dihydroxy-2,3-dihydroinden-1-yl]amino]-3-hydroxy-5-[(3-hydroxyphenyl)methyl]-6-oxo-1-phenylhexan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[6-[[(1R,3R)-1,3-dihydroxy-2,3-dihydroinden-1-yl]amino]-3-hydroxy-5-[(3-hydroxyphenyl)methyl]-6-oxo-1-phenylhexan-2-yl]carbamate (CID 70058134) is tert-butyl N-[6-[[(1R,3R)-1,3-dihydroxy-2,3-dihydroinden-1-yl]amino]-3-hydroxy-5-[(3-hydroxyphenyl)methyl]-6-oxo-1-phenylhexan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[6-[[(1R,3R)-1,3-dihydroxy-2,3-dihydroinden-1-yl]amino]-3-hydroxy-5-[(3-hydroxyphenyl)methyl]-6-oxo-1-phenylhexan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[6-[[(1R,3R)-1,3-dihydroxy-2,3-dihydroinden-1-yl]amino]-3-hydroxy-5-[(3-hydroxyphenyl)methyl]-6-oxo-1-phenylhexan-2-yl]carbamate is CC(C)(C)OC(=O)NC(Cc1ccccc1)C(O)CC(Cc1cccc(O)c1)C(=O)N[C@@]1(O)C[C@@H](O)c2ccccc21.

What is the InChIKey of tert-butyl N-[6-[[(1R,3R)-1,3-dihydroxy-2,3-dihydroinden-1-yl]amino]-3-hydroxy-5-[(3-hydroxyphenyl)methyl]-6-oxo-1-phenylhexan-2-yl]carbamate?

The InChIKey is GCPCPSQLSWHUDT-FJNHWADRSA-N. The full InChI is InChI=1S/C33H40N2O7/c1-32(2,3)42-31(40)34-27(18-21-10-5-4-6-11-21)28(37)19-23(16-22-12-9-13-24(36)17-22)30(39)35-33(41)20-29(38)25-14-7-8-15-26(25)33/h4-15,17,23,27-29,36-38,41H,16,18-20H2,1-3H3,(H,34,40)(H,35,39)/t23?,27?,28?,29-,33-/m1/s1.

What are the key properties of tert-butyl N-[6-[[(1R,3R)-1,3-dihydroxy-2,3-dihydroinden-1-yl]amino]-3-hydroxy-5-[(3-hydroxyphenyl)methyl]-6-oxo-1-phenylhexan-2-yl]carbamate?

tert-butyl N-[6-[[(1R,3R)-1,3-dihydroxy-2,3-dihydroinden-1-yl]amino]-3-hydroxy-5-[(3-hydroxyphenyl)methyl]-6-oxo-1-phenylhexan-2-yl]carbamate has a molecular weight of 576.69 g/mol, XLogP of 3.84, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[6-[[(1R,3R)-1,3-dihydroxy-2,3-dihydroinden-1-yl]amino]-3-hydroxy-5-[(3-hydroxyphenyl)methyl]-6-oxo-1-phenylhexan-2-yl]carbamate is sourced from PubChem (CID 70058134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).