tert-butyl N-[(2S,3S,5R)-5-benzyl-6-[[(1S,2S,3R)-2,3-dihydroxy-2,3-dihydro-1H-inden-1-yl]amino]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate

C33H40N2O6 — CID 5479248

IUPACtert-butyl N-[(2S,3S,5R)-5-benzyl-6-[[(1S,2S,3R)-2,3-dihydroxy-2,3-dihydro-1H-inden-1-yl]amino]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2[C@@H](O)[C@H]1O
InChIInChI=1S/C33H40N2O6/c1-33(2,3)41-32(40)34-26(19-22-14-8-5-9-15-22)27(36)20-23(18-21-12-6-4-7-13-21)31(39)35-28-24-16-10-11-17-25(24)29(37)30(28)38/h4-17,23,26-30,36-38H,18-20H2,1-3H3,(H,34,40)(H,35,39)/t23-,26+,27+,28+,29-,30+/m1/s1
InChIKeyHKAQGSPFDKETKG-HPZRALQFSA-N
MW560.69 g/mol
LogP4.00
Rot. Bonds10

About tert-butyl N-[(2S,3S,5R)-5-benzyl-6-[[(1S,2S,3R)-2,3-dihydroxy-2,3-dihydro-1H-inden-1-yl]amino]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate

tert-butyl N-[(2S,3S,5R)-5-benzyl-6-[[(1S,2S,3R)-2,3-dihydroxy-2,3-dihydro-1H-inden-1-yl]amino]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate (PubChem CID 5479248) has the molecular formula C33H40N2O6 and a molecular weight of 560.69 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S,5R)-5-benzyl-6-[[(1S,2S,3R)-2,3-dihydroxy-2,3-dihydro-1H-inden-1-yl]amino]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3S,5R)-5-benzyl-6-[[(1S,2S,3R)-2,3-dihydroxy-2,3-dihydro-1H-inden-1-yl]amino]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
PubChem CID5479248
Molecular FormulaC33H40N2O6
Molecular Weight560.69 g/mol
Exact Mass560.29
IUPAC Nametert-butyl N-[(2S,3S,5R)-5-benzyl-6-[[(1S,2S,3R)-2,3-dihydroxy-2,3-dihydro-1H-inden-1-yl]amino]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2[C@@H](O)[C@H]1O
InChIInChI=1S/C33H40N2O6/c1-33(2,3)41-32(40)34-26(19-22-14-8-5-9-15-22)27(36)20-23(18-21-12-6-4-7-13-21)31(39)35-28-24-16-10-11-17-25(24)29(37)30(28)38/h4-17,23,26-30,36-38H,18-20H2,1-3H3,(H,34,40)(H,35,39)/t23-,26+,27+,28+,29-,30+/m1/s1
InChIKeyHKAQGSPFDKETKG-HPZRALQFSA-N
XLogP4.00
TPSA128.12 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.69
LogP ≤ 54.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(2S,3S,5R)-5-benzyl-6-[[(1S,2S,3R)-2,3-dihydroxy-2,3-dihydro-1H-inden-1-yl]amino]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3S,5R)-5-benzyl-6-[[(1S,2S,3R)-2,3-dihydroxy-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,5R)-5-benzyl-6-[[(1S,2S,3R)-2,3-dihydroxy-2,3-dihydro-1H-inden-1-yl]amino]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate (CID 5479248) is tert-butyl N-[(2S,3S,5R)-5-benzyl-6-[[(1S,2S,3R)-2,3-dihydroxy-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,5R)-5-benzyl-6-[[(1S,2S,3R)-2,3-dihydroxy-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,5R)-5-benzyl-6-[[(1S,2S,3R)-2,3-dihydroxy-2,3-dihydro-1H-inden-1-yl]amino]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2[C@@H](O)[C@H]1O.
What is the InChIKey of tert-butyl N-[(2S,3S,5R)-5-benzyl-6-[[(1S,2S,3R)-2,3-dihydroxy-2,3-dihydro-1H-inden-1-yl]amino]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate?
The InChIKey is HKAQGSPFDKETKG-HPZRALQFSA-N. The full InChI is InChI=1S/C33H40N2O6/c1-33(2,3)41-32(40)34-26(19-22-14-8-5-9-15-22)27(36)20-23(18-21-12-6-4-7-13-21)31(39)35-28-24-16-10-11-17-25(24)29(37)30(28)38/h4-17,23,26-30,36-38H,18-20H2,1-3H3,(H,34,40)(H,35,39)/t23-,26+,27+,28+,29-,30+/m1/s1.
What are the key properties of tert-butyl N-[(2S,3S,5R)-5-benzyl-6-[[(1S,2S,3R)-2,3-dihydroxy-2,3-dihydro-1H-inden-1-yl]amino]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate?
tert-butyl N-[(2S,3S,5R)-5-benzyl-6-[[(1S,2S,3R)-2,3-dihydroxy-2,3-dihydro-1H-inden-1-yl]amino]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate has a molecular weight of 560.69 g/mol, XLogP of 4.00, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3S,5R)-5-benzyl-6-[[(1S,2S,3R)-2,3-dihydroxy-2,3-dihydro-1H-inden-1-yl]amino]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate is sourced from PubChem (CID 5479248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).