tert-butyl N-[(2S,3S,5R)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-[[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methyl]-6-oxo-1-phenylhexan-2-yl]carbamate

C40H54N4O6 — CID 6326378

IUPACtert-butyl N-[(2S,3S,5R)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-[[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methyl]-6-oxo-1-phenylhexan-2-yl]carbamate
SMILESCN1CCN(CCOc2ccc(C[C@H](C[C@H](O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)C(=O)N[C@H]3c4ccccc4C[C@H]3O)cc2)CC1
InChIInChI=1S/C40H54N4O6/c1-40(2,3)50-39(48)41-34(25-28-10-6-5-7-11-28)35(45)27-31(38(47)42-37-33-13-9-8-12-30(33)26-36(37)46)24-29-14-16-32(17-15-29)49-23-22-44-20-18-43(4)19-21-44/h5-17,31,34-37,45-46H,18-27H2,1-4H3,(H,41,48)(H,42,47)/t31-,34+,35+,36-,37+/m1/s1
InChIKeyXJMAXQMSDUBZFJ-SZNOJMITSA-N
MW686.89 g/mol
LogP4.13
Rot. Bonds14

About tert-butyl N-[(2S,3S,5R)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-[[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methyl]-6-oxo-1-phenylhexan-2-yl]carbamate

tert-butyl N-[(2S,3S,5R)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-[[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methyl]-6-oxo-1-phenylhexan-2-yl]carbamate (PubChem CID 6326378) has the molecular formula C40H54N4O6 and a molecular weight of 686.89 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S,5R)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-[[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methyl]-6-oxo-1-phenylhexan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3S,5R)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-[[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methyl]-6-oxo-1-phenylhexan-2-yl]carbamate
PubChem CID6326378
Molecular FormulaC40H54N4O6
Molecular Weight686.89 g/mol
Exact Mass686.40
IUPAC Nametert-butyl N-[(2S,3S,5R)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-[[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methyl]-6-oxo-1-phenylhexan-2-yl]carbamate
SMILESCN1CCN(CCOc2ccc(C[C@H](C[C@H](O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)C(=O)N[C@H]3c4ccccc4C[C@H]3O)cc2)CC1
InChIInChI=1S/C40H54N4O6/c1-40(2,3)50-39(48)41-34(25-28-10-6-5-7-11-28)35(45)27-31(38(47)42-37-33-13-9-8-12-30(33)26-36(37)46)24-29-14-16-32(17-15-29)49-23-22-44-20-18-43(4)19-21-44/h5-17,31,34-37,45-46H,18-27H2,1-4H3,(H,41,48)(H,42,47)/t31-,34+,35+,36-,37+/m1/s1
InChIKeyXJMAXQMSDUBZFJ-SZNOJMITSA-N
XLogP4.13
TPSA123.60 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500686.89
LogP ≤ 54.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[(2S,3S,5R)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-[[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methyl]-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)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-[[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methyl]-6-oxo-1-phenylhexan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3S,5R)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-[[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methyl]-6-oxo-1-phenylhexan-2-yl]carbamate (CID 6326378) is tert-butyl N-[(2S,3S,5R)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-[[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methyl]-6-oxo-1-phenylhexan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3S,5R)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-[[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methyl]-6-oxo-1-phenylhexan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3S,5R)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-[[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methyl]-6-oxo-1-phenylhexan-2-yl]carbamate is CN1CCN(CCOc2ccc(C[C@H](C[C@H](O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)C(=O)N[C@H]3c4ccccc4C[C@H]3O)cc2)CC1.
What is the InChIKey of tert-butyl N-[(2S,3S,5R)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-[[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methyl]-6-oxo-1-phenylhexan-2-yl]carbamate?
The InChIKey is XJMAXQMSDUBZFJ-SZNOJMITSA-N. The full InChI is InChI=1S/C40H54N4O6/c1-40(2,3)50-39(48)41-34(25-28-10-6-5-7-11-28)35(45)27-31(38(47)42-37-33-13-9-8-12-30(33)26-36(37)46)24-29-14-16-32(17-15-29)49-23-22-44-20-18-43(4)19-21-44/h5-17,31,34-37,45-46H,18-27H2,1-4H3,(H,41,48)(H,42,47)/t31-,34+,35+,36-,37+/m1/s1.
What are the key properties of tert-butyl N-[(2S,3S,5R)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-[[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methyl]-6-oxo-1-phenylhexan-2-yl]carbamate?
tert-butyl N-[(2S,3S,5R)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-[[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methyl]-6-oxo-1-phenylhexan-2-yl]carbamate has a molecular weight of 686.89 g/mol, XLogP of 4.13, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3S,5R)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-[[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methyl]-6-oxo-1-phenylhexan-2-yl]carbamate is sourced from PubChem (CID 6326378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).