benzyl N-[(2S)-1-[[(2S)-1-(1H-indol-3-yl)-8-methoxy-3-oxo-5-[2-(1,2,3,4-tetrahydronaphthalen-1-yl)acetyl]nonan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

C42H51N3O6 — CID 165005499

IUPACbenzyl N-[(2S)-1-[[(2S)-1-(1H-indol-3-yl)-8-methoxy-3-oxo-5-[2-(1,2,3,4-tetrahydronaphthalen-1-yl)acetyl]nonan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
SMILESCOC(C)CCC(CC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)N(C)C(=O)OCc1ccccc1)C(=O)CC1CCCc2ccccc21
InChIInChI=1S/C42H51N3O6/c1-28(50-4)21-22-33(39(46)24-32-17-12-16-31-15-8-9-18-35(31)32)25-40(47)38(23-34-26-43-37-20-11-10-19-36(34)37)44-41(48)29(2)45(3)42(49)51-27-30-13-6-5-7-14-30/h5-11,13-15,18-20,26,28-29,32-33,38,43H,12,16-17,21-25,27H2,1-4H3,(H,44,48)/t28?,29-,32?,33?,38-/m0/s1
InChIKeyJDJPAVDZOKOKRL-HHNFJIAQSA-N
MW693.89 g/mol
LogP7.32
Rot. Bonds17

About benzyl N-[(2S)-1-[[(2S)-1-(1H-indol-3-yl)-8-methoxy-3-oxo-5-[2-(1,2,3,4-tetrahydronaphthalen-1-yl)acetyl]nonan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

benzyl N-[(2S)-1-[[(2S)-1-(1H-indol-3-yl)-8-methoxy-3-oxo-5-[2-(1,2,3,4-tetrahydronaphthalen-1-yl)acetyl]nonan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (PubChem CID 165005499) has the molecular formula C42H51N3O6 and a molecular weight of 693.89 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2S)-1-(1H-indol-3-yl)-8-methoxy-3-oxo-5-[2-(1,2,3,4-tetrahydronaphthalen-1-yl)acetyl]nonan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[(2S)-1-(1H-indol-3-yl)-8-methoxy-3-oxo-5-[2-(1,2,3,4-tetrahydronaphthalen-1-yl)acetyl]nonan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
PubChem CID165005499
Molecular FormulaC42H51N3O6
Molecular Weight693.89 g/mol
Exact Mass693.38
IUPAC Namebenzyl N-[(2S)-1-[[(2S)-1-(1H-indol-3-yl)-8-methoxy-3-oxo-5-[2-(1,2,3,4-tetrahydronaphthalen-1-yl)acetyl]nonan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
SMILESCOC(C)CCC(CC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)N(C)C(=O)OCc1ccccc1)C(=O)CC1CCCc2ccccc21
InChIInChI=1S/C42H51N3O6/c1-28(50-4)21-22-33(39(46)24-32-17-12-16-31-15-8-9-18-35(31)32)25-40(47)38(23-34-26-43-37-20-11-10-19-36(34)37)44-41(48)29(2)45(3)42(49)51-27-30-13-6-5-7-14-30/h5-11,13-15,18-20,26,28-29,32-33,38,43H,12,16-17,21-25,27H2,1-4H3,(H,44,48)/t28?,29-,32?,33?,38-/m0/s1
InChIKeyJDJPAVDZOKOKRL-HHNFJIAQSA-N
XLogP7.32
TPSA117.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.89
LogP ≤ 57.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze benzyl N-[(2S)-1-[[(2S)-1-(1H-indol-3-yl)-8-methoxy-3-oxo-5-[2-(1,2,3,4-tetrahydronaphthalen-1-yl)acetyl]nonan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate with MolForge

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Related Compounds

benzyl N-[(2S)-1-[[(2S)-1-(1H-indol-3-yl)-8-methoxy-3-oxo-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]nonan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;benzyl N-methyl-N-[(2S)-1-oxo-1-[[(2R,5R,8S)-7-oxo-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-6,17-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),11,13,15-tetraen-8-yl]amino]propan-2-yl]carbamate;benzyl N-methyl-N-[(2S)-1-oxo-1-[[(2R,5S,8S)-7-oxo-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-6,17-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),11,13,15-tetraen-8-yl]amino]propan-2-yl]carbamate
CID 161356095
tert-butyl N-[(2S)-1-[[(2S)-1-hydroxy-8-methoxy-3-oxo-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]nonan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 158503783
benzyl N-[(2S)-1-(cyclopentylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 9209002
benzyl N-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 21074407
N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl]-5,6-dimethoxy-2,3-dihydro-1H-indole-2-carboxamide
CID 127024513
benzyl N-[(2S,3R)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 92642195
benzyl 2-[[3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 3704097
benzyl N-[(2S)-1-(cyclopropylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 7997575
(2R)-3-(1H-indol-3-yl)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 86308239
methyl (2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-methylbutanoate
CID 40592960
benzyl N-[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 92842715
methyl (2R)-3-(1H-indol-3-yl)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 15755276

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-(1H-indol-3-yl)-8-methoxy-3-oxo-5-[2-(1,2,3,4-tetrahydronaphthalen-1-yl)acetyl]nonan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
The IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-(1H-indol-3-yl)-8-methoxy-3-oxo-5-[2-(1,2,3,4-tetrahydronaphthalen-1-yl)acetyl]nonan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (CID 165005499) is benzyl N-[(2S)-1-[[(2S)-1-(1H-indol-3-yl)-8-methoxy-3-oxo-5-[2-(1,2,3,4-tetrahydronaphthalen-1-yl)acetyl]nonan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[[(2S)-1-(1H-indol-3-yl)-8-methoxy-3-oxo-5-[2-(1,2,3,4-tetrahydronaphthalen-1-yl)acetyl]nonan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[(2S)-1-(1H-indol-3-yl)-8-methoxy-3-oxo-5-[2-(1,2,3,4-tetrahydronaphthalen-1-yl)acetyl]nonan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is COC(C)CCC(CC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)N(C)C(=O)OCc1ccccc1)C(=O)CC1CCCc2ccccc21.
What is the InChIKey of benzyl N-[(2S)-1-[[(2S)-1-(1H-indol-3-yl)-8-methoxy-3-oxo-5-[2-(1,2,3,4-tetrahydronaphthalen-1-yl)acetyl]nonan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
The InChIKey is JDJPAVDZOKOKRL-HHNFJIAQSA-N. The full InChI is InChI=1S/C42H51N3O6/c1-28(50-4)21-22-33(39(46)24-32-17-12-16-31-15-8-9-18-35(31)32)25-40(47)38(23-34-26-43-37-20-11-10-19-36(34)37)44-41(48)29(2)45(3)42(49)51-27-30-13-6-5-7-14-30/h5-11,13-15,18-20,26,28-29,32-33,38,43H,12,16-17,21-25,27H2,1-4H3,(H,44,48)/t28?,29-,32?,33?,38-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[(2S)-1-(1H-indol-3-yl)-8-methoxy-3-oxo-5-[2-(1,2,3,4-tetrahydronaphthalen-1-yl)acetyl]nonan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
benzyl N-[(2S)-1-[[(2S)-1-(1H-indol-3-yl)-8-methoxy-3-oxo-5-[2-(1,2,3,4-tetrahydronaphthalen-1-yl)acetyl]nonan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate has a molecular weight of 693.89 g/mol, XLogP of 7.32, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[[(2S)-1-(1H-indol-3-yl)-8-methoxy-3-oxo-5-[2-(1,2,3,4-tetrahydronaphthalen-1-yl)acetyl]nonan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 165005499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).