[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

C58H70N4O12 — CID 173108791

IUPAC[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
SMILESCC[C@H](C)[C@H](N)C(=O)OCC=CC(=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)C=CCOC(=O)[C@@H](N)[C@@H](C)CC
InChIInChI=1S/C58H70N4O12/c1-5-35(3)47(59)57(69)71-29-17-27-45(63)43-31-39-23-13-15-25-41(39)49(43)61-55(67)53(73-33-37-19-9-7-10-20-37)51(65)52(66)54(74-34-38-21-11-8-12-22-38)56(68)62-50-42-26-16-14-24-40(42)32-44(50)46(64)28-18-30-72-58(70)48(60)36(4)6-2/h7-28,35-36,43-44,47-54,65-66H,5-6,29-34,59-60H2,1-4H3,(H,61,67)(H,62,68)/t35-,36-,43-,44-,47-,48-,49+,50+,51+,52+,53+,54+/m0/s1
InChIKeyRMIRFAQYNUMWPD-RBBHBYOESA-N
MW1015.21 g/mol
LogP5.02
Rot. Bonds27

About [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

[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 (PubChem CID 173108791) has the molecular formula C58H70N4O12 and a molecular weight of 1015.21 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID173108791
Molecular FormulaC58H70N4O12
Molecular Weight1015.21 g/mol
Exact Mass1014.50
IUPAC Name[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
SMILESCC[C@H](C)[C@H](N)C(=O)OCC=CC(=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)C=CCOC(=O)[C@@H](N)[C@@H](C)CC
InChIInChI=1S/C58H70N4O12/c1-5-35(3)47(59)57(69)71-29-17-27-45(63)43-31-39-23-13-15-25-41(39)49(43)61-55(67)53(73-33-37-19-9-7-10-20-37)51(65)52(66)54(74-34-38-21-11-8-12-22-38)56(68)62-50-42-26-16-14-24-40(42)32-44(50)46(64)28-18-30-72-58(70)48(60)36(4)6-2/h7-28,35-36,43-44,47-54,65-66H,5-6,29-34,59-60H2,1-4H3,(H,61,67)(H,62,68)/t35-,36-,43-,44-,47-,48-,49+,50+,51+,52+,53+,54+/m0/s1
InChIKeyRMIRFAQYNUMWPD-RBBHBYOESA-N
XLogP5.02
TPSA255.90 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds27
Heavy Atoms74
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001015.21
LogP ≤ 55.02
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [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 with MolForge

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Related Compounds

[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
(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)-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
[(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
benzyl (2S)-2-amino-3-methylpentanoate;hydrochloride
CID 14074460
(2S)-2-amino-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]propanamide
CID 16720820
2-ethyl-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]butanamide
CID 103870017
(2R,3R,4R)-3,4-dihydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-[(2R,11E)-3-oxo-1-oxa-4-azacyclotridec-11-en-2-yl]-2-phenylmethoxybutanamide
CID 11848168
(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
2-amino-3-methyl-N-phenylmethoxypentanamide
CID 64974779

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC[C@H](C)[C@H](N)C(=O)OCC=CC(=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)C=CCOC(=O)[C@@H](N)[C@@H](C)CC.
What is the InChIKey of [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?
The InChIKey is RMIRFAQYNUMWPD-RBBHBYOESA-N. The full InChI is InChI=1S/C58H70N4O12/c1-5-35(3)47(59)57(69)71-29-17-27-45(63)43-31-39-23-13-15-25-41(39)49(43)61-55(67)53(73-33-37-19-9-7-10-20-37)51(65)52(66)54(74-34-38-21-11-8-12-22-38)56(68)62-50-42-26-16-14-24-40(42)32-44(50)46(64)28-18-30-72-58(70)48(60)36(4)6-2/h7-28,35-36,43-44,47-54,65-66H,5-6,29-34,59-60H2,1-4H3,(H,61,67)(H,62,68)/t35-,36-,43-,44-,47-,48-,49+,50+,51+,52+,53+,54+/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 1015.21 g/mol, XLogP of 5.02, 27 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 173108791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).