ethyl 2-[[(2S,3R,4R,5R,6S)-3,4-dihydroxy-5-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-6-phenylmethoxyoxane-2-carbonyl]amino]acetate

C31H41N3O10 — CID 101163788

IUPACethyl 2-[[(2S,3R,4R,5R,6S)-3,4-dihydroxy-5-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-6-phenylmethoxyoxane-2-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)[C@H]1O[C@H](OCc2ccccc2)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C31H41N3O10/c1-4-41-23(35)16-32-29(39)27-26(37)25(36)24(30(44-27)42-17-20-11-7-5-8-12-20)34-28(38)22(15-19(2)3)33-31(40)43-18-21-13-9-6-10-14-21/h5-14,19,22,24-27,30,36-37H,4,15-18H2,1-3H3,(H,32,39)(H,33,40)(H,34,38)/t22-,24+,25+,26+,27-,30-/m0/s1
InChIKeyHDTNZDIXCBXWFW-JGQQEVGCSA-N
MW615.68 g/mol
LogP1.16
Rot. Bonds14

About ethyl 2-[[(2S,3R,4R,5R,6S)-3,4-dihydroxy-5-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-6-phenylmethoxyoxane-2-carbonyl]amino]acetate

ethyl 2-[[(2S,3R,4R,5R,6S)-3,4-dihydroxy-5-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-6-phenylmethoxyoxane-2-carbonyl]amino]acetate (PubChem CID 101163788) has the molecular formula C31H41N3O10 and a molecular weight of 615.68 g/mol. Its IUPAC name is ethyl 2-[[(2S,3R,4R,5R,6S)-3,4-dihydroxy-5-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-6-phenylmethoxyoxane-2-carbonyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(2S,3R,4R,5R,6S)-3,4-dihydroxy-5-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-6-phenylmethoxyoxane-2-carbonyl]amino]acetate
PubChem CID101163788
Molecular FormulaC31H41N3O10
Molecular Weight615.68 g/mol
Exact Mass615.28
IUPAC Nameethyl 2-[[(2S,3R,4R,5R,6S)-3,4-dihydroxy-5-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-6-phenylmethoxyoxane-2-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)[C@H]1O[C@H](OCc2ccccc2)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C31H41N3O10/c1-4-41-23(35)16-32-29(39)27-26(37)25(36)24(30(44-27)42-17-20-11-7-5-8-12-20)34-28(38)22(15-19(2)3)33-31(40)43-18-21-13-9-6-10-14-21/h5-14,19,22,24-27,30,36-37H,4,15-18H2,1-3H3,(H,32,39)(H,33,40)(H,34,38)/t22-,24+,25+,26+,27-,30-/m0/s1
InChIKeyHDTNZDIXCBXWFW-JGQQEVGCSA-N
XLogP1.16
TPSA181.75 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.68
LogP ≤ 51.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze ethyl 2-[[(2S,3R,4R,5R,6S)-3,4-dihydroxy-5-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-6-phenylmethoxyoxane-2-carbonyl]amino]acetate with MolForge

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Launch Full Analysis

Related Compounds

methyl (2S)-2-[[(2S,3R,4R,5R,6S)-3,4-dihydroxy-5-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-6-phenylmethoxyoxane-2-carbonyl]amino]-2-phenylacetate
CID 101163791
methyl 3-[[(2S,3R,4R,5R,6S)-3,4-dihydroxy-6-phenylmethoxy-5-(phenylmethoxycarbonylamino)oxane-2-carbonyl]amino]propanoate
CID 11060193
benzyl N-[(2S)-1-[[(1S,3S)-2-hydroxy-3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]cyclopentyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 10793827
benzyl N-[(2S,3R,4R,5S,6S)-6-carbamoyl-4,5-dihydroxy-2-phenylmethoxyoxan-3-yl]carbamate
CID 18660929
ethyl 2-[[3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetate
CID 658436
benzyl N-[4-methyl-1-oxo-1-(propylamino)pentan-2-yl]carbamate
CID 175450734
ethyl (4S)-5-[(2-ethoxy-2-oxoethyl)amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
CID 102461717
benzyl N-[(2S)-1-(3,3-diethoxypropylamino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 59065878
ethyl 2-[[2-[2-(phenylmethoxycarbonylamino)propanoylamino]acetyl]amino]acetate
CID 23278167
3-[[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]butanoyl]amino]carbamoyl]oxirane-2-carboxylic acid
CID 10254486
benzyl N-[(2S)-1-[[(2R,3R,4R,5S,6R)-2-[hexadecanoyl(octadecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 54118969
benzyl N-[(2S)-4-methyl-1-oxo-1-[[(3S)-oxolan-3-yl]amino]pentan-2-yl]carbamate
CID 123959653

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2S,3R,4R,5R,6S)-3,4-dihydroxy-5-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-6-phenylmethoxyoxane-2-carbonyl]amino]acetate?
The IUPAC name of ethyl 2-[[(2S,3R,4R,5R,6S)-3,4-dihydroxy-5-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-6-phenylmethoxyoxane-2-carbonyl]amino]acetate (CID 101163788) is ethyl 2-[[(2S,3R,4R,5R,6S)-3,4-dihydroxy-5-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-6-phenylmethoxyoxane-2-carbonyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[(2S,3R,4R,5R,6S)-3,4-dihydroxy-5-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-6-phenylmethoxyoxane-2-carbonyl]amino]acetate?
The canonical SMILES for ethyl 2-[[(2S,3R,4R,5R,6S)-3,4-dihydroxy-5-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-6-phenylmethoxyoxane-2-carbonyl]amino]acetate is CCOC(=O)CNC(=O)[C@H]1O[C@H](OCc2ccccc2)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)[C@@H](O)[C@H]1O.
What is the InChIKey of ethyl 2-[[(2S,3R,4R,5R,6S)-3,4-dihydroxy-5-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-6-phenylmethoxyoxane-2-carbonyl]amino]acetate?
The InChIKey is HDTNZDIXCBXWFW-JGQQEVGCSA-N. The full InChI is InChI=1S/C31H41N3O10/c1-4-41-23(35)16-32-29(39)27-26(37)25(36)24(30(44-27)42-17-20-11-7-5-8-12-20)34-28(38)22(15-19(2)3)33-31(40)43-18-21-13-9-6-10-14-21/h5-14,19,22,24-27,30,36-37H,4,15-18H2,1-3H3,(H,32,39)(H,33,40)(H,34,38)/t22-,24+,25+,26+,27-,30-/m0/s1.
What are the key properties of ethyl 2-[[(2S,3R,4R,5R,6S)-3,4-dihydroxy-5-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-6-phenylmethoxyoxane-2-carbonyl]amino]acetate?
ethyl 2-[[(2S,3R,4R,5R,6S)-3,4-dihydroxy-5-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-6-phenylmethoxyoxane-2-carbonyl]amino]acetate has a molecular weight of 615.68 g/mol, XLogP of 1.16, 14 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2S,3R,4R,5R,6S)-3,4-dihydroxy-5-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-6-phenylmethoxyoxane-2-carbonyl]amino]acetate is sourced from PubChem (CID 101163788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).