dibenzyl (2R)-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanedioate

C38H37N3O7 — CID 25186248

IUPACdibenzyl (2R)-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanedioate
SMILESO=C(CC[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C38H37N3O7/c42-35(46-24-27-12-4-1-5-13-27)21-20-33(37(44)47-25-28-14-6-2-7-15-28)40-36(43)34(22-30-23-39-32-19-11-10-18-31(30)32)41-38(45)48-26-29-16-8-3-9-17-29/h1-19,23,33-34,39H,20-22,24-26H2,(H,40,43)(H,41,45)/t33-,34+/m1/s1
InChIKeyMJCXZBKLTFSYAI-NOCHOARKSA-N
MW647.73 g/mol
LogP5.76
Rot. Bonds15

About dibenzyl (2R)-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanedioate

dibenzyl (2R)-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanedioate (PubChem CID 25186248) has the molecular formula C38H37N3O7 and a molecular weight of 647.73 g/mol. Its IUPAC name is dibenzyl (2R)-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanedioate.

Molecular Properties

Compound Namedibenzyl (2R)-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanedioate
PubChem CID25186248
Molecular FormulaC38H37N3O7
Molecular Weight647.73 g/mol
Exact Mass647.26
IUPAC Namedibenzyl (2R)-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanedioate
SMILESO=C(CC[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C38H37N3O7/c42-35(46-24-27-12-4-1-5-13-27)21-20-33(37(44)47-25-28-14-6-2-7-15-28)40-36(43)34(22-30-23-39-32-19-11-10-18-31(30)32)41-38(45)48-26-29-16-8-3-9-17-29/h1-19,23,33-34,39H,20-22,24-26H2,(H,40,43)(H,41,45)/t33-,34+/m1/s1
InChIKeyMJCXZBKLTFSYAI-NOCHOARKSA-N
XLogP5.76
TPSA135.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.73
LogP ≤ 55.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze dibenzyl (2R)-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanedioate with MolForge

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Related Compounds

3-(1H-indol-3-yl)-2-[[5-oxo-5-phenylmethoxy-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoic acid
CID 3832057
benzyl (4S)-4-amino-5-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-5-oxopentanoate
CID 70274414
(2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 14160293
benzyl 2-[[3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 3704097
(2R)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 15755326
benzyl N-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 21074410
(2R)-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-sulfanylpropanoic acid
CID 26792976
methyl (2R)-3-(1H-indol-3-yl)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 15755276
benzyl N-[3-(1H-indol-3-yl)-1-[2-[[3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethylamino]-1-oxopropan-2-yl]carbamate
CID 67400051
benzyl N-[(2R)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamate
CID 40987693
methyl 3-hydroxy-2-[[3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 3257944
methyl (2S)-3-hydroxy-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 12821032

Frequently Asked Questions

What is the IUPAC name of dibenzyl (2R)-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanedioate?
The IUPAC name of dibenzyl (2R)-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanedioate (CID 25186248) is dibenzyl (2R)-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanedioate.
What is the SMILES notation for dibenzyl (2R)-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanedioate?
The canonical SMILES for dibenzyl (2R)-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanedioate is O=C(CC[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of dibenzyl (2R)-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanedioate?
The InChIKey is MJCXZBKLTFSYAI-NOCHOARKSA-N. The full InChI is InChI=1S/C38H37N3O7/c42-35(46-24-27-12-4-1-5-13-27)21-20-33(37(44)47-25-28-14-6-2-7-15-28)40-36(43)34(22-30-23-39-32-19-11-10-18-31(30)32)41-38(45)48-26-29-16-8-3-9-17-29/h1-19,23,33-34,39H,20-22,24-26H2,(H,40,43)(H,41,45)/t33-,34+/m1/s1.
What are the key properties of dibenzyl (2R)-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanedioate?
dibenzyl (2R)-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanedioate has a molecular weight of 647.73 g/mol, XLogP of 5.76, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl (2R)-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanedioate is sourced from PubChem (CID 25186248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).