benzyl N-[(2R,3S,4S,5R)-1,6-bis(3,5-dimethoxyphenyl)-3,4-dihydroxy-5-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate

C38H44N2O10 — CID 10676108

IUPACbenzyl N-[(2R,3S,4S,5R)-1,6-bis(3,5-dimethoxyphenyl)-3,4-dihydroxy-5-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
SMILESCOc1cc(C[C@@H](NC(=O)OCc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2cc(OC)cc(OC)c2)NC(=O)OCc2ccccc2)cc(OC)c1
InChIInChI=1S/C38H44N2O10/c1-45-29-15-27(16-30(21-29)46-2)19-33(39-37(43)49-23-25-11-7-5-8-12-25)35(41)36(42)34(20-28-17-31(47-3)22-32(18-28)48-4)40-38(44)50-24-26-13-9-6-10-14-26/h5-18,21-22,33-36,41-42H,19-20,23-24H2,1-4H3,(H,39,43)(H,40,44)/t33-,34-,35+,36+/m1/s1
InChIKeyKHTXTDWQYGBFEX-NWJWHWDBSA-N
MW688.77 g/mol
LogP4.82
Rot. Bonds17

About benzyl N-[(2R,3S,4S,5R)-1,6-bis(3,5-dimethoxyphenyl)-3,4-dihydroxy-5-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate

benzyl N-[(2R,3S,4S,5R)-1,6-bis(3,5-dimethoxyphenyl)-3,4-dihydroxy-5-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate (PubChem CID 10676108) has the molecular formula C38H44N2O10 and a molecular weight of 688.77 g/mol. Its IUPAC name is benzyl N-[(2R,3S,4S,5R)-1,6-bis(3,5-dimethoxyphenyl)-3,4-dihydroxy-5-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2R,3S,4S,5R)-1,6-bis(3,5-dimethoxyphenyl)-3,4-dihydroxy-5-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
PubChem CID10676108
Molecular FormulaC38H44N2O10
Molecular Weight688.77 g/mol
Exact Mass688.30
IUPAC Namebenzyl N-[(2R,3S,4S,5R)-1,6-bis(3,5-dimethoxyphenyl)-3,4-dihydroxy-5-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
SMILESCOc1cc(C[C@@H](NC(=O)OCc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2cc(OC)cc(OC)c2)NC(=O)OCc2ccccc2)cc(OC)c1
InChIInChI=1S/C38H44N2O10/c1-45-29-15-27(16-30(21-29)46-2)19-33(39-37(43)49-23-25-11-7-5-8-12-25)35(41)36(42)34(20-28-17-31(47-3)22-32(18-28)48-4)40-38(44)50-24-26-13-9-6-10-14-26/h5-18,21-22,33-36,41-42H,19-20,23-24H2,1-4H3,(H,39,43)(H,40,44)/t33-,34-,35+,36+/m1/s1
InChIKeyKHTXTDWQYGBFEX-NWJWHWDBSA-N
XLogP4.82
TPSA154.04 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500688.77
LogP ≤ 54.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze benzyl N-[(2R,3S,4S,5R)-1,6-bis(3,5-dimethoxyphenyl)-3,4-dihydroxy-5-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate with MolForge

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Related Compounds

benzyl N-[(2R,3S,4S,5R)-3,4-dihydroxy-5-methyl-1,6-diphenylhexan-2-yl]carbamate
CID 58416941
methyl (2R,3S)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate
CID 11046151
(2S,3R)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoic acid
CID 11067450
methyl (3R,4S)-3-hydroxy-5-phenyl-4-(phenylmethoxycarbonylamino)pentanoate
CID 139247104
benzyl N-(4-hydroxyhexan-3-yl)carbamate
CID 131068956
benzyl N-[(2S)-2,3-dihydroxy-1-(4-methoxyphenyl)propyl]carbamate
CID 126575938
benzyl (2S)-2-[[2-hydroxy-4-(4-methoxyphenyl)-3-(phenylmethoxycarbonylamino)butanoyl]amino]-4-methylpentanoate
CID 70091271
benzyl N-[(2S,3S)-3-hydroxy-1-phenylhex-5-en-2-yl]carbamate
CID 10087705
methyl (2R,3S)-2-hydroxy-3-(phenylmethoxycarbonylamino)butanoate
CID 56634953
benzyl N-[(1S,2R)-1-cyano-1-hydroxy-3-phenylpropan-2-yl]carbamate
CID 11077778
benzyl N-[(1R,2S)-1-(4-bromophenyl)-1-hydroxy-3-phenylpropan-2-yl]carbamate
CID 139886115
benzyl N-(3-hydroxy-4-nitro-1-phenylbutan-2-yl)carbamate
CID 18417543

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R,3S,4S,5R)-1,6-bis(3,5-dimethoxyphenyl)-3,4-dihydroxy-5-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2R,3S,4S,5R)-1,6-bis(3,5-dimethoxyphenyl)-3,4-dihydroxy-5-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate (CID 10676108) is benzyl N-[(2R,3S,4S,5R)-1,6-bis(3,5-dimethoxyphenyl)-3,4-dihydroxy-5-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2R,3S,4S,5R)-1,6-bis(3,5-dimethoxyphenyl)-3,4-dihydroxy-5-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2R,3S,4S,5R)-1,6-bis(3,5-dimethoxyphenyl)-3,4-dihydroxy-5-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate is COc1cc(C[C@@H](NC(=O)OCc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2cc(OC)cc(OC)c2)NC(=O)OCc2ccccc2)cc(OC)c1.
What is the InChIKey of benzyl N-[(2R,3S,4S,5R)-1,6-bis(3,5-dimethoxyphenyl)-3,4-dihydroxy-5-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate?
The InChIKey is KHTXTDWQYGBFEX-NWJWHWDBSA-N. The full InChI is InChI=1S/C38H44N2O10/c1-45-29-15-27(16-30(21-29)46-2)19-33(39-37(43)49-23-25-11-7-5-8-12-25)35(41)36(42)34(20-28-17-31(47-3)22-32(18-28)48-4)40-38(44)50-24-26-13-9-6-10-14-26/h5-18,21-22,33-36,41-42H,19-20,23-24H2,1-4H3,(H,39,43)(H,40,44)/t33-,34-,35+,36+/m1/s1.
What are the key properties of benzyl N-[(2R,3S,4S,5R)-1,6-bis(3,5-dimethoxyphenyl)-3,4-dihydroxy-5-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate?
benzyl N-[(2R,3S,4S,5R)-1,6-bis(3,5-dimethoxyphenyl)-3,4-dihydroxy-5-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate has a molecular weight of 688.77 g/mol, XLogP of 4.82, 17 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2R,3S,4S,5R)-1,6-bis(3,5-dimethoxyphenyl)-3,4-dihydroxy-5-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate is sourced from PubChem (CID 10676108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).