[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] (2S)-6-[(6-oxo-6-phenylmethoxyhexanoyl)amino]-2-(phenylmethoxycarbonylamino)hexanoate

C33H44N2O11 — CID 142436975

IUPAC[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] (2S)-6-[(6-oxo-6-phenylmethoxyhexanoyl)amino]-2-(phenylmethoxycarbonylamino)hexanoate
SMILESC[C@@H]1O[C@@H](OC(=O)[C@H](CCCCNC(=O)CCCCC(=O)OCc2ccccc2)NC(=O)OCc2ccccc2)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C33H44N2O11/c1-22-28(38)29(39)30(40)32(45-22)46-31(41)25(35-33(42)44-21-24-14-6-3-7-15-24)16-10-11-19-34-26(36)17-8-9-18-27(37)43-20-23-12-4-2-5-13-23/h2-7,12-15,22,25,28-30,32,38-40H,8-11,16-21H2,1H3,(H,34,36)(H,35,42)/t22-,25-,28+,29+,30-,32-/m0/s1
InChIKeyIKDLBUUJDLKOMN-LLUBFZIJSA-N
MW644.72 g/mol
LogP2.24
Rot. Bonds17

About [(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] (2S)-6-[(6-oxo-6-phenylmethoxyhexanoyl)amino]-2-(phenylmethoxycarbonylamino)hexanoate

[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] (2S)-6-[(6-oxo-6-phenylmethoxyhexanoyl)amino]-2-(phenylmethoxycarbonylamino)hexanoate (PubChem CID 142436975) has the molecular formula C33H44N2O11 and a molecular weight of 644.72 g/mol. Its IUPAC name is [(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] (2S)-6-[(6-oxo-6-phenylmethoxyhexanoyl)amino]-2-(phenylmethoxycarbonylamino)hexanoate.

Molecular Properties

Compound Name[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] (2S)-6-[(6-oxo-6-phenylmethoxyhexanoyl)amino]-2-(phenylmethoxycarbonylamino)hexanoate
PubChem CID142436975
Molecular FormulaC33H44N2O11
Molecular Weight644.72 g/mol
Exact Mass644.29
IUPAC Name[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] (2S)-6-[(6-oxo-6-phenylmethoxyhexanoyl)amino]-2-(phenylmethoxycarbonylamino)hexanoate
SMILESC[C@@H]1O[C@@H](OC(=O)[C@H](CCCCNC(=O)CCCCC(=O)OCc2ccccc2)NC(=O)OCc2ccccc2)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C33H44N2O11/c1-22-28(38)29(39)30(40)32(45-22)46-31(41)25(35-33(42)44-21-24-14-6-3-7-15-24)16-10-11-19-34-26(36)17-8-9-18-27(37)43-20-23-12-4-2-5-13-23/h2-7,12-15,22,25,28-30,32,38-40H,8-11,16-21H2,1H3,(H,34,36)(H,35,42)/t22-,25-,28+,29+,30-,32-/m0/s1
InChIKeyIKDLBUUJDLKOMN-LLUBFZIJSA-N
XLogP2.24
TPSA189.95 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.72
LogP ≤ 52.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] (2S)-6-[(6-oxo-6-phenylmethoxyhexanoyl)amino]-2-(phenylmethoxycarbonylamino)hexanoate with MolForge

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Related Compounds

(2S)-6-[[6-oxo-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexanoyl]amino]-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 122605067
(2S)-5-[[(5S)-5-[bis[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]-6-oxo-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexyl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 171563830
ethyl 7-oxo-7-(pentylamino)-2-(phenylmethoxycarbonylamino)heptanoate
CID 10669075
benzyl 6-[[2-[[2-[5-[[2-[bis[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]acetyl]amino]pentylamino]-2-oxoethyl]-[2-[5-[[2-[bis[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]acetyl]amino]pentylamino]-2-oxoethyl]amino]acetyl]amino]hexanoate
CID 176727048
(2S)-6-[[(4S)-4-carboxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 102295934
benzyl 6-[[(2S)-5-[[1,5-dioxo-1,5-bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]pentan-2-yl]amino]-1,5-dioxo-1-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]pentan-2-yl]amino]-6-oxohexanoate
CID 155369265
benzyl 6-[[2-[[2-[5-[[2-[bis[2-[[(2S)-1,5-dioxo-1,5-bis[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]pentan-2-yl]amino]-2-oxoethyl]amino]acetyl]amino]pentylamino]-2-oxoethyl]-[2-[[6-[2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-6-oxohexyl]amino]-2-oxoethyl]amino]acetyl]amino]hexanoate
CID 171563766
benzyl (9S)-9,13-bis[6-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxyhexanoylamino]-8-oxotridecanoate
CID 157057145
6-[5-(phenylmethoxycarbonylamino)hexanoylamino]hexanoic acid
CID 67831339
benzyl 2-[[(2S)-1,5-dioxo-1,5-bis[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]pentan-2-yl]amino]-6-oxohexanoate
CID 131736858
benzyl 6-[[2-[[2-[5-[[2-[[2-[[(5S)-5-[bis[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]-6-oxo-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexyl]amino]-2-oxoethyl]-[2-oxo-2-[[6-oxo-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexyl]amino]ethyl]amino]acetyl]amino]pentylamino]-2-oxoethyl]-[2-[[6-[2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-6-oxohexyl]amino]-2-oxoethyl]amino]acetyl]amino]hexanoate
CID 171563821
benzyl 7-[[5-[[1-[6-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-5-[[1,5-bis[6-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoyl]amino]heptanoate
CID 174062929

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] (2S)-6-[(6-oxo-6-phenylmethoxyhexanoyl)amino]-2-(phenylmethoxycarbonylamino)hexanoate?
The IUPAC name of [(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] (2S)-6-[(6-oxo-6-phenylmethoxyhexanoyl)amino]-2-(phenylmethoxycarbonylamino)hexanoate (CID 142436975) is [(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] (2S)-6-[(6-oxo-6-phenylmethoxyhexanoyl)amino]-2-(phenylmethoxycarbonylamino)hexanoate.
What is the SMILES notation for [(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] (2S)-6-[(6-oxo-6-phenylmethoxyhexanoyl)amino]-2-(phenylmethoxycarbonylamino)hexanoate?
The canonical SMILES for [(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] (2S)-6-[(6-oxo-6-phenylmethoxyhexanoyl)amino]-2-(phenylmethoxycarbonylamino)hexanoate is C[C@@H]1O[C@@H](OC(=O)[C@H](CCCCNC(=O)CCCCC(=O)OCc2ccccc2)NC(=O)OCc2ccccc2)[C@@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of [(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] (2S)-6-[(6-oxo-6-phenylmethoxyhexanoyl)amino]-2-(phenylmethoxycarbonylamino)hexanoate?
The InChIKey is IKDLBUUJDLKOMN-LLUBFZIJSA-N. The full InChI is InChI=1S/C33H44N2O11/c1-22-28(38)29(39)30(40)32(45-22)46-31(41)25(35-33(42)44-21-24-14-6-3-7-15-24)16-10-11-19-34-26(36)17-8-9-18-27(37)43-20-23-12-4-2-5-13-23/h2-7,12-15,22,25,28-30,32,38-40H,8-11,16-21H2,1H3,(H,34,36)(H,35,42)/t22-,25-,28+,29+,30-,32-/m0/s1.
What are the key properties of [(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] (2S)-6-[(6-oxo-6-phenylmethoxyhexanoyl)amino]-2-(phenylmethoxycarbonylamino)hexanoate?
[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] (2S)-6-[(6-oxo-6-phenylmethoxyhexanoyl)amino]-2-(phenylmethoxycarbonylamino)hexanoate has a molecular weight of 644.72 g/mol, XLogP of 2.24, 17 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] (2S)-6-[(6-oxo-6-phenylmethoxyhexanoyl)amino]-2-(phenylmethoxycarbonylamino)hexanoate is sourced from PubChem (CID 142436975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).