[3-[(1S,2R)-1-[[(2R,3R,4R,5R)-6-[[(1S,2R)-2-[3-[(2S,3S)-2-amino-3-methylpentanoyl]oxypropanoyl]-2,3-dihydro-1H-inden-1-yl]amino]-3,4-dihydroxy-6-oxo-2,5-bis(phenylmethoxy)hexanoyl]amino]-2,3-dihydro-1H-inden-2-yl]-3-oxopropyl] (2S,3S)-2-amino-3-methylpentanoate

C56H70N4O12 — CID 23387440

IUPAC[3-[(1S,2R)-1-[[(2R,3R,4R,5R)-6-[[(1S,2R)-2-[3-[(2S,3S)-2-amino-3-methylpentanoyl]oxypropanoyl]-2,3-dihydro-1H-inden-1-yl]amino]-3,4-dihydroxy-6-oxo-2,5-bis(phenylmethoxy)hexanoyl]amino]-2,3-dihydro-1H-inden-2-yl]-3-oxopropyl] (2S,3S)-2-amino-3-methylpentanoate
SMILESCC[C@H](C)[C@H](N)C(=O)OCCC(=O)[C@@H]1Cc2ccccc2[C@H]1NC(=O)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)C(=O)N[C@@H]1c2ccccc2C[C@H]1C(=O)CCOC(=O)[C@@H](N)[C@@H](C)CC
InChIInChI=1S/C56H70N4O12/c1-5-33(3)45(57)55(67)69-27-25-43(61)41-29-37-21-13-15-23-39(37)47(41)59-53(65)51(71-31-35-17-9-7-10-18-35)49(63)50(64)52(72-32-36-19-11-8-12-20-36)54(66)60-48-40-24-16-14-22-38(40)30-42(48)44(62)26-28-70-56(68)46(58)34(4)6-2/h7-24,33-34,41-42,45-52,63-64H,5-6,25-32,57-58H2,1-4H3,(H,59,65)(H,60,66)/t33-,34-,41-,42-,45-,46-,47+,48+,49+,50+,51+,52+/m0/s1
InChIKeyYCFCWXUYMYWLRZ-NKSQOFHISA-N
MW991.19 g/mol
LogP4.69
Rot. Bonds27

About [3-[(1S,2R)-1-[[(2R,3R,4R,5R)-6-[[(1S,2R)-2-[3-[(2S,3S)-2-amino-3-methylpentanoyl]oxypropanoyl]-2,3-dihydro-1H-inden-1-yl]amino]-3,4-dihydroxy-6-oxo-2,5-bis(phenylmethoxy)hexanoyl]amino]-2,3-dihydro-1H-inden-2-yl]-3-oxopropyl] (2S,3S)-2-amino-3-methylpentanoate

[3-[(1S,2R)-1-[[(2R,3R,4R,5R)-6-[[(1S,2R)-2-[3-[(2S,3S)-2-amino-3-methylpentanoyl]oxypropanoyl]-2,3-dihydro-1H-inden-1-yl]amino]-3,4-dihydroxy-6-oxo-2,5-bis(phenylmethoxy)hexanoyl]amino]-2,3-dihydro-1H-inden-2-yl]-3-oxopropyl] (2S,3S)-2-amino-3-methylpentanoate (PubChem CID 23387440) has the molecular formula C56H70N4O12 and a molecular weight of 991.19 g/mol. Its IUPAC name is [3-[(1S,2R)-1-[[(2R,3R,4R,5R)-6-[[(1S,2R)-2-[3-[(2S,3S)-2-amino-3-methylpentanoyl]oxypropanoyl]-2,3-dihydro-1H-inden-1-yl]amino]-3,4-dihydroxy-6-oxo-2,5-bis(phenylmethoxy)hexanoyl]amino]-2,3-dihydro-1H-inden-2-yl]-3-oxopropyl] (2S,3S)-2-amino-3-methylpentanoate.

Molecular Properties

Compound Name[3-[(1S,2R)-1-[[(2R,3R,4R,5R)-6-[[(1S,2R)-2-[3-[(2S,3S)-2-amino-3-methylpentanoyl]oxypropanoyl]-2,3-dihydro-1H-inden-1-yl]amino]-3,4-dihydroxy-6-oxo-2,5-bis(phenylmethoxy)hexanoyl]amino]-2,3-dihydro-1H-inden-2-yl]-3-oxopropyl] (2S,3S)-2-amino-3-methylpentanoate
PubChem CID23387440
Molecular FormulaC56H70N4O12
Molecular Weight991.19 g/mol
Exact Mass990.50
IUPAC Name[3-[(1S,2R)-1-[[(2R,3R,4R,5R)-6-[[(1S,2R)-2-[3-[(2S,3S)-2-amino-3-methylpentanoyl]oxypropanoyl]-2,3-dihydro-1H-inden-1-yl]amino]-3,4-dihydroxy-6-oxo-2,5-bis(phenylmethoxy)hexanoyl]amino]-2,3-dihydro-1H-inden-2-yl]-3-oxopropyl] (2S,3S)-2-amino-3-methylpentanoate
SMILESCC[C@H](C)[C@H](N)C(=O)OCCC(=O)[C@@H]1Cc2ccccc2[C@H]1NC(=O)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)C(=O)N[C@@H]1c2ccccc2C[C@H]1C(=O)CCOC(=O)[C@@H](N)[C@@H](C)CC
InChIInChI=1S/C56H70N4O12/c1-5-33(3)45(57)55(67)69-27-25-43(61)41-29-37-21-13-15-23-39(37)47(41)59-53(65)51(71-31-35-17-9-7-10-18-35)49(63)50(64)52(72-32-36-19-11-8-12-20-36)54(66)60-48-40-24-16-14-22-38(40)30-42(48)44(62)26-28-70-56(68)46(58)34(4)6-2/h7-24,33-34,41-42,45-52,63-64H,5-6,25-32,57-58H2,1-4H3,(H,59,65)(H,60,66)/t33-,34-,41-,42-,45-,46-,47+,48+,49+,50+,51+,52+/m0/s1
InChIKeyYCFCWXUYMYWLRZ-NKSQOFHISA-N
XLogP4.69
TPSA255.90 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds27
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500991.19
LogP ≤ 54.69
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Analyze [3-[(1S,2R)-1-[[(2R,3R,4R,5R)-6-[[(1S,2R)-2-[3-[(2S,3S)-2-amino-3-methylpentanoyl]oxypropanoyl]-2,3-dihydro-1H-inden-1-yl]amino]-3,4-dihydroxy-6-oxo-2,5-bis(phenylmethoxy)hexanoyl]amino]-2,3-dihydro-1H-inden-2-yl]-3-oxopropyl] (2S,3S)-2-amino-3-methylpentanoate with MolForge

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Related Compounds

[4-[(1S,2R)-1-[[(2R,3R,4R,5R)-6-[[(1S,2R)-2-[4-[(2S,3S)-2-amino-3-methylpentanoyl]oxybut-2-enoyl]-2,3-dihydro-1H-inden-1-yl]amino]-3,4-dihydroxy-6-oxo-2,5-bis(phenylmethoxy)hexanoyl]amino]-2,3-dihydro-1H-inden-2-yl]-4-oxobut-2-enyl] (2S,3S)-2-amino-3-methylpentanoate
CID 173108791
(2S,3R,4R,5S)-3,4-dihydroxy-N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-N'-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]-2,5-bis(phenylmethoxy)hexanediamide
CID 46936933
(2R,3R,4R,5R)-2,5-bis[(3-fluorophenyl)methoxy]-3,4-dihydroxy-N,N'-bis[(2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]hexanediamide
CID 11331426
[(2R,3R,4R,5R)-2,5-bis[(2-fluorophenyl)methoxy]-4-hydroxy-1,6-bis[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-1,6-dioxohexan-3-yl]oxymethyl (2S)-2-amino-3-methylbutanoate
CID 23387450
(2S,6S)-4-hydroxy-N,N'-bis[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2,6-bis(phenylmethoxy)heptanediamide
CID 10794328
(2R,3R,4R,5R)-3,4-dihydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6-oxo-6-[2-(3-phenylpropanoyl)hydrazinyl]-2,5-bis(prop-2-enoxy)hexanamide
CID 11541427
benzyl (2S)-2-amino-3-methylpentanoate;hydrochloride
CID 14074460
(2R,3R,4R,5R)-2,5-bis[(3-bromophenyl)methoxy]-3,4-dihydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-N'-[(1S)-4-methoxy-3-oxo-1,2-dihydroinden-1-yl]hexanediamide
CID 11593095
(2S)-2-amino-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]propanamide
CID 16720820
2-amino-3-methyl-N-phenylmethoxypentanamide
CID 64974779
(2R,3R,4R,5R)-N,N'-bis[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydro-1H-inden-1-yl]-3,4-dihydroxy-2,5-bis[(2-iodophenyl)methoxy]hexanediamide
CID 11513645
[4-[[(1S,2R)-1-[[(2R,3R,4R,5R)-4-[4-[(2S)-2-amino-3-methylbutanoyl]oxybutanoyloxy]-3-hydroxy-6-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-6-oxo-2,5-bis[[4-(1,3-thiazol-2-yl)phenyl]methoxy]hexanoyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]-4-oxobutyl] (2S)-2-amino-3-methylbutanoate;bis(2,2,2-trifluoroacetic acid)
CID 87928758

Frequently Asked Questions

What is the IUPAC name of [3-[(1S,2R)-1-[[(2R,3R,4R,5R)-6-[[(1S,2R)-2-[3-[(2S,3S)-2-amino-3-methylpentanoyl]oxypropanoyl]-2,3-dihydro-1H-inden-1-yl]amino]-3,4-dihydroxy-6-oxo-2,5-bis(phenylmethoxy)hexanoyl]amino]-2,3-dihydro-1H-inden-2-yl]-3-oxopropyl] (2S,3S)-2-amino-3-methylpentanoate?
The IUPAC name of [3-[(1S,2R)-1-[[(2R,3R,4R,5R)-6-[[(1S,2R)-2-[3-[(2S,3S)-2-amino-3-methylpentanoyl]oxypropanoyl]-2,3-dihydro-1H-inden-1-yl]amino]-3,4-dihydroxy-6-oxo-2,5-bis(phenylmethoxy)hexanoyl]amino]-2,3-dihydro-1H-inden-2-yl]-3-oxopropyl] (2S,3S)-2-amino-3-methylpentanoate (CID 23387440) is [3-[(1S,2R)-1-[[(2R,3R,4R,5R)-6-[[(1S,2R)-2-[3-[(2S,3S)-2-amino-3-methylpentanoyl]oxypropanoyl]-2,3-dihydro-1H-inden-1-yl]amino]-3,4-dihydroxy-6-oxo-2,5-bis(phenylmethoxy)hexanoyl]amino]-2,3-dihydro-1H-inden-2-yl]-3-oxopropyl] (2S,3S)-2-amino-3-methylpentanoate.
What is the SMILES notation for [3-[(1S,2R)-1-[[(2R,3R,4R,5R)-6-[[(1S,2R)-2-[3-[(2S,3S)-2-amino-3-methylpentanoyl]oxypropanoyl]-2,3-dihydro-1H-inden-1-yl]amino]-3,4-dihydroxy-6-oxo-2,5-bis(phenylmethoxy)hexanoyl]amino]-2,3-dihydro-1H-inden-2-yl]-3-oxopropyl] (2S,3S)-2-amino-3-methylpentanoate?
The canonical SMILES for [3-[(1S,2R)-1-[[(2R,3R,4R,5R)-6-[[(1S,2R)-2-[3-[(2S,3S)-2-amino-3-methylpentanoyl]oxypropanoyl]-2,3-dihydro-1H-inden-1-yl]amino]-3,4-dihydroxy-6-oxo-2,5-bis(phenylmethoxy)hexanoyl]amino]-2,3-dihydro-1H-inden-2-yl]-3-oxopropyl] (2S,3S)-2-amino-3-methylpentanoate is CC[C@H](C)[C@H](N)C(=O)OCCC(=O)[C@@H]1Cc2ccccc2[C@H]1NC(=O)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)C(=O)N[C@@H]1c2ccccc2C[C@H]1C(=O)CCOC(=O)[C@@H](N)[C@@H](C)CC.
What is the InChIKey of [3-[(1S,2R)-1-[[(2R,3R,4R,5R)-6-[[(1S,2R)-2-[3-[(2S,3S)-2-amino-3-methylpentanoyl]oxypropanoyl]-2,3-dihydro-1H-inden-1-yl]amino]-3,4-dihydroxy-6-oxo-2,5-bis(phenylmethoxy)hexanoyl]amino]-2,3-dihydro-1H-inden-2-yl]-3-oxopropyl] (2S,3S)-2-amino-3-methylpentanoate?
The InChIKey is YCFCWXUYMYWLRZ-NKSQOFHISA-N. The full InChI is InChI=1S/C56H70N4O12/c1-5-33(3)45(57)55(67)69-27-25-43(61)41-29-37-21-13-15-23-39(37)47(41)59-53(65)51(71-31-35-17-9-7-10-18-35)49(63)50(64)52(72-32-36-19-11-8-12-20-36)54(66)60-48-40-24-16-14-22-38(40)30-42(48)44(62)26-28-70-56(68)46(58)34(4)6-2/h7-24,33-34,41-42,45-52,63-64H,5-6,25-32,57-58H2,1-4H3,(H,59,65)(H,60,66)/t33-,34-,41-,42-,45-,46-,47+,48+,49+,50+,51+,52+/m0/s1.
What are the key properties of [3-[(1S,2R)-1-[[(2R,3R,4R,5R)-6-[[(1S,2R)-2-[3-[(2S,3S)-2-amino-3-methylpentanoyl]oxypropanoyl]-2,3-dihydro-1H-inden-1-yl]amino]-3,4-dihydroxy-6-oxo-2,5-bis(phenylmethoxy)hexanoyl]amino]-2,3-dihydro-1H-inden-2-yl]-3-oxopropyl] (2S,3S)-2-amino-3-methylpentanoate?
[3-[(1S,2R)-1-[[(2R,3R,4R,5R)-6-[[(1S,2R)-2-[3-[(2S,3S)-2-amino-3-methylpentanoyl]oxypropanoyl]-2,3-dihydro-1H-inden-1-yl]amino]-3,4-dihydroxy-6-oxo-2,5-bis(phenylmethoxy)hexanoyl]amino]-2,3-dihydro-1H-inden-2-yl]-3-oxopropyl] (2S,3S)-2-amino-3-methylpentanoate has a molecular weight of 991.19 g/mol, XLogP of 4.69, 27 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1S,2R)-1-[[(2R,3R,4R,5R)-6-[[(1S,2R)-2-[3-[(2S,3S)-2-amino-3-methylpentanoyl]oxypropanoyl]-2,3-dihydro-1H-inden-1-yl]amino]-3,4-dihydroxy-6-oxo-2,5-bis(phenylmethoxy)hexanoyl]amino]-2,3-dihydro-1H-inden-2-yl]-3-oxopropyl] (2S,3S)-2-amino-3-methylpentanoate is sourced from PubChem (CID 23387440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).