methyl (2S)-2-[[(2S)-2-[[2-[(E)-[(2R,3R,5S)-2,3-dihydroxy-5-methoxy-6-methylheptan-4-ylidene]amino]oxyacetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(6-methyl-6,7-dihydro-1H-indol-3-yl)propanoate

C35H47N5O8 — CID 146550959

IUPACmethyl (2S)-2-[[(2S)-2-[[2-[(E)-[(2R,3R,5S)-2,3-dihydroxy-5-methoxy-6-methylheptan-4-ylidene]amino]oxyacetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(6-methyl-6,7-dihydro-1H-indol-3-yl)propanoate
SMILESCOC(=O)[C@H](Cc1c[nH]c2c1C=CC(C)C2)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CO/N=C(/[C@@H](OC)C(C)C)[C@@H](O)[C@@H](C)O
InChIInChI=1S/C35H47N5O8/c1-19(2)33(46-5)31(32(43)21(4)41)40-48-18-30(42)38-28(14-22-16-36-26-10-8-7-9-24(22)26)34(44)39-29(35(45)47-6)15-23-17-37-27-13-20(3)11-12-25(23)27/h7-12,16-17,19-21,28-29,32-33,36-37,41,43H,13-15,18H2,1-6H3,(H,38,42)(H,39,44)/b40-31+/t20?,21-,28+,29+,32+,33+/m1/s1
InChIKeyNYUVBUIBTXSFNN-CDUMKAQPSA-N
MW665.79 g/mol
LogP2.41
Rot. Bonds16

About methyl (2S)-2-[[(2S)-2-[[2-[(E)-[(2R,3R,5S)-2,3-dihydroxy-5-methoxy-6-methylheptan-4-ylidene]amino]oxyacetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(6-methyl-6,7-dihydro-1H-indol-3-yl)propanoate

methyl (2S)-2-[[(2S)-2-[[2-[(E)-[(2R,3R,5S)-2,3-dihydroxy-5-methoxy-6-methylheptan-4-ylidene]amino]oxyacetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(6-methyl-6,7-dihydro-1H-indol-3-yl)propanoate (PubChem CID 146550959) has the molecular formula C35H47N5O8 and a molecular weight of 665.79 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-[[2-[(E)-[(2R,3R,5S)-2,3-dihydroxy-5-methoxy-6-methylheptan-4-ylidene]amino]oxyacetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(6-methyl-6,7-dihydro-1H-indol-3-yl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-2-[[2-[(E)-[(2R,3R,5S)-2,3-dihydroxy-5-methoxy-6-methylheptan-4-ylidene]amino]oxyacetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(6-methyl-6,7-dihydro-1H-indol-3-yl)propanoate
PubChem CID146550959
Molecular FormulaC35H47N5O8
Molecular Weight665.79 g/mol
Exact Mass665.34
IUPAC Namemethyl (2S)-2-[[(2S)-2-[[2-[(E)-[(2R,3R,5S)-2,3-dihydroxy-5-methoxy-6-methylheptan-4-ylidene]amino]oxyacetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(6-methyl-6,7-dihydro-1H-indol-3-yl)propanoate
SMILESCOC(=O)[C@H](Cc1c[nH]c2c1C=CC(C)C2)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CO/N=C(/[C@@H](OC)C(C)C)[C@@H](O)[C@@H](C)O
InChIInChI=1S/C35H47N5O8/c1-19(2)33(46-5)31(32(43)21(4)41)40-48-18-30(42)38-28(14-22-16-36-26-10-8-7-9-24(22)26)34(44)39-29(35(45)47-6)15-23-17-37-27-13-20(3)11-12-25(23)27/h7-12,16-17,19-21,28-29,32-33,36-37,41,43H,13-15,18H2,1-6H3,(H,38,42)(H,39,44)/b40-31+/t20?,21-,28+,29+,32+,33+/m1/s1
InChIKeyNYUVBUIBTXSFNN-CDUMKAQPSA-N
XLogP2.41
TPSA187.36 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.79
LogP ≤ 52.41
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl (2S)-2-[[(2S)-2-[[2-[(E)-[(2R,3R,5S)-2,3-dihydroxy-5-methoxy-6-methylheptan-4-ylidene]amino]oxyacetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(6-methyl-6,7-dihydro-1H-indol-3-yl)propanoate with MolForge

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Related Compounds

(2S)-2-[[2-[(E)-[(5S)-2,3-dihydroxy-5-methoxy-6-methylheptan-4-ylidene]amino]oxyacetyl]amino]-3-(1H-indol-3-yl)-N-methylpropanamide
CID 146550830
(2S)-2-[[2-[(E)-[(2S,4R,5R)-4,5-dihydroxy-2-methoxyhexan-3-ylidene]amino]oxyacetyl]amino]-3-(1H-indol-3-yl)-N-(1H-indol-3-ylmethyl)propanamide
CID 146550749
methyl (2S)-2-[[(2S)-2-[(2-aminooxyacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 170262354
2-[(E)-[(3S)-5,6-dihydroxy-3-methoxy-2,2-dimethylheptan-4-ylidene]amino]oxy-N-[1-(3,3-dimethylazetidin-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]acetamide
CID 170263333
N-[1-(azetidin-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[(Z)-3,4-dihydroxypentan-2-ylideneamino]oxyacetamide;methanol
CID 171517761
methyl 3-(1H-indol-3-yl)-2-[[3-(1H-indol-3-yl)-2-(methylamino)propanoyl]amino]propanoate
CID 166966040
methyl (2S)-2-[[(2S)-2-[(2-aminooxyacetyl)amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 170262355
methyl (2S)-2-[[(2S)-2,3-dimethylbutanoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 118314929
methyl (2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 15755404
(2R)-5-[(E)-[(3S,5R,6R)-5,6-dihydroxy-3-methoxy-2,2-dimethylheptan-4-ylidene]amino]oxy-N-(1-hydroxypropan-2-yl)-2-(1H-indol-3-ylmethyl)-4-oxopentanamide
CID 172936179
methyl (2S)-3-(1H-indol-3-yl)-2-[[(2R)-2-(methylamino)-3-(4-phenylphenyl)sulfanylpropanoyl]amino]propanoate
CID 18663575
methyl 3-(1H-indol-3-yl)-2-[(4-oxo-4-phenylbutanoyl)amino]propanoate
CID 14331853

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-[[2-[(E)-[(2R,3R,5S)-2,3-dihydroxy-5-methoxy-6-methylheptan-4-ylidene]amino]oxyacetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(6-methyl-6,7-dihydro-1H-indol-3-yl)propanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-2-[[2-[(E)-[(2R,3R,5S)-2,3-dihydroxy-5-methoxy-6-methylheptan-4-ylidene]amino]oxyacetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(6-methyl-6,7-dihydro-1H-indol-3-yl)propanoate (CID 146550959) is methyl (2S)-2-[[(2S)-2-[[2-[(E)-[(2R,3R,5S)-2,3-dihydroxy-5-methoxy-6-methylheptan-4-ylidene]amino]oxyacetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(6-methyl-6,7-dihydro-1H-indol-3-yl)propanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-2-[[2-[(E)-[(2R,3R,5S)-2,3-dihydroxy-5-methoxy-6-methylheptan-4-ylidene]amino]oxyacetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(6-methyl-6,7-dihydro-1H-indol-3-yl)propanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-2-[[2-[(E)-[(2R,3R,5S)-2,3-dihydroxy-5-methoxy-6-methylheptan-4-ylidene]amino]oxyacetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(6-methyl-6,7-dihydro-1H-indol-3-yl)propanoate is COC(=O)[C@H](Cc1c[nH]c2c1C=CC(C)C2)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CO/N=C(/[C@@H](OC)C(C)C)[C@@H](O)[C@@H](C)O.
What is the InChIKey of methyl (2S)-2-[[(2S)-2-[[2-[(E)-[(2R,3R,5S)-2,3-dihydroxy-5-methoxy-6-methylheptan-4-ylidene]amino]oxyacetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(6-methyl-6,7-dihydro-1H-indol-3-yl)propanoate?
The InChIKey is NYUVBUIBTXSFNN-CDUMKAQPSA-N. The full InChI is InChI=1S/C35H47N5O8/c1-19(2)33(46-5)31(32(43)21(4)41)40-48-18-30(42)38-28(14-22-16-36-26-10-8-7-9-24(22)26)34(44)39-29(35(45)47-6)15-23-17-37-27-13-20(3)11-12-25(23)27/h7-12,16-17,19-21,28-29,32-33,36-37,41,43H,13-15,18H2,1-6H3,(H,38,42)(H,39,44)/b40-31+/t20?,21-,28+,29+,32+,33+/m1/s1.
What are the key properties of methyl (2S)-2-[[(2S)-2-[[2-[(E)-[(2R,3R,5S)-2,3-dihydroxy-5-methoxy-6-methylheptan-4-ylidene]amino]oxyacetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(6-methyl-6,7-dihydro-1H-indol-3-yl)propanoate?
methyl (2S)-2-[[(2S)-2-[[2-[(E)-[(2R,3R,5S)-2,3-dihydroxy-5-methoxy-6-methylheptan-4-ylidene]amino]oxyacetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(6-methyl-6,7-dihydro-1H-indol-3-yl)propanoate has a molecular weight of 665.79 g/mol, XLogP of 2.41, 16 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-2-[[2-[(E)-[(2R,3R,5S)-2,3-dihydroxy-5-methoxy-6-methylheptan-4-ylidene]amino]oxyacetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(6-methyl-6,7-dihydro-1H-indol-3-yl)propanoate is sourced from PubChem (CID 146550959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).