benzyl 2-[[(2R)-2-(phenylmethoxycarbonylamino)-3-(5-phenylmethoxy-1H-indol-3-yl)propanoyl]amino]acetate

C35H33N3O6 — CID 7072534

IUPACbenzyl 2-[[(2R)-2-(phenylmethoxycarbonylamino)-3-(5-phenylmethoxy-1H-indol-3-yl)propanoyl]amino]acetate
SMILESO=C(CNC(=O)[C@@H](Cc1c[nH]c2ccc(OCc3ccccc3)cc12)NC(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C35H33N3O6/c39-33(43-23-26-12-6-2-7-13-26)21-37-34(40)32(38-35(41)44-24-27-14-8-3-9-15-27)18-28-20-36-31-17-16-29(19-30(28)31)42-22-25-10-4-1-5-11-25/h1-17,19-20,32,36H,18,21-24H2,(H,37,40)(H,38,41)/t32-/m1/s1
InChIKeyINZSBQSYZXATNA-JGCGQSQUSA-N
MW591.66 g/mol
LogP5.44
Rot. Bonds13

About benzyl 2-[[(2R)-2-(phenylmethoxycarbonylamino)-3-(5-phenylmethoxy-1H-indol-3-yl)propanoyl]amino]acetate

benzyl 2-[[(2R)-2-(phenylmethoxycarbonylamino)-3-(5-phenylmethoxy-1H-indol-3-yl)propanoyl]amino]acetate (PubChem CID 7072534) has the molecular formula C35H33N3O6 and a molecular weight of 591.66 g/mol. Its IUPAC name is benzyl 2-[[(2R)-2-(phenylmethoxycarbonylamino)-3-(5-phenylmethoxy-1H-indol-3-yl)propanoyl]amino]acetate.

Molecular Properties

Compound Namebenzyl 2-[[(2R)-2-(phenylmethoxycarbonylamino)-3-(5-phenylmethoxy-1H-indol-3-yl)propanoyl]amino]acetate
PubChem CID7072534
Molecular FormulaC35H33N3O6
Molecular Weight591.66 g/mol
Exact Mass591.24
IUPAC Namebenzyl 2-[[(2R)-2-(phenylmethoxycarbonylamino)-3-(5-phenylmethoxy-1H-indol-3-yl)propanoyl]amino]acetate
SMILESO=C(CNC(=O)[C@@H](Cc1c[nH]c2ccc(OCc3ccccc3)cc12)NC(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C35H33N3O6/c39-33(43-23-26-12-6-2-7-13-26)21-37-34(40)32(38-35(41)44-24-27-14-8-3-9-15-27)18-28-20-36-31-17-16-29(19-30(28)31)42-22-25-10-4-1-5-11-25/h1-17,19-20,32,36H,18,21-24H2,(H,37,40)(H,38,41)/t32-/m1/s1
InChIKeyINZSBQSYZXATNA-JGCGQSQUSA-N
XLogP5.44
TPSA118.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.66
LogP ≤ 55.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze benzyl 2-[[(2R)-2-(phenylmethoxycarbonylamino)-3-(5-phenylmethoxy-1H-indol-3-yl)propanoyl]amino]acetate with MolForge

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Related Compounds

ethyl 2-[[(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetate
CID 10622194
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
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5-phenylmethoxy-1H-indol-3-yl)propanoic acid
CID 98071988
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5-phenylmethoxy-1H-indol-3-yl)propanoic acid
CID 22309445
2-acetamido-3-(5-phenylmethoxy-1H-indol-3-yl)propanoic acid
CID 2735234
(2R)-3-(5-hydroxy-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 54530999
(2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 14160293
benzyl N-[(2R)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamate
CID 40987693
benzyl N-[3-(1H-indol-3-yl)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]carbamate
CID 3101232
2-(5-phenylmethoxy-1H-indol-3-yl)acetohydrazide
CID 24801935
benzyl N-[(2S)-1-[(2-chlorophenyl)methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 24537097
benzyl N-[3-(1H-indol-3-yl)-1-oxo-1-(pyridin-2-ylmethylamino)propan-2-yl]carbamate
CID 42910159

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[(2R)-2-(phenylmethoxycarbonylamino)-3-(5-phenylmethoxy-1H-indol-3-yl)propanoyl]amino]acetate?
The IUPAC name of benzyl 2-[[(2R)-2-(phenylmethoxycarbonylamino)-3-(5-phenylmethoxy-1H-indol-3-yl)propanoyl]amino]acetate (CID 7072534) is benzyl 2-[[(2R)-2-(phenylmethoxycarbonylamino)-3-(5-phenylmethoxy-1H-indol-3-yl)propanoyl]amino]acetate.
What is the SMILES notation for benzyl 2-[[(2R)-2-(phenylmethoxycarbonylamino)-3-(5-phenylmethoxy-1H-indol-3-yl)propanoyl]amino]acetate?
The canonical SMILES for benzyl 2-[[(2R)-2-(phenylmethoxycarbonylamino)-3-(5-phenylmethoxy-1H-indol-3-yl)propanoyl]amino]acetate is O=C(CNC(=O)[C@@H](Cc1c[nH]c2ccc(OCc3ccccc3)cc12)NC(=O)OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of benzyl 2-[[(2R)-2-(phenylmethoxycarbonylamino)-3-(5-phenylmethoxy-1H-indol-3-yl)propanoyl]amino]acetate?
The InChIKey is INZSBQSYZXATNA-JGCGQSQUSA-N. The full InChI is InChI=1S/C35H33N3O6/c39-33(43-23-26-12-6-2-7-13-26)21-37-34(40)32(38-35(41)44-24-27-14-8-3-9-15-27)18-28-20-36-31-17-16-29(19-30(28)31)42-22-25-10-4-1-5-11-25/h1-17,19-20,32,36H,18,21-24H2,(H,37,40)(H,38,41)/t32-/m1/s1.
What are the key properties of benzyl 2-[[(2R)-2-(phenylmethoxycarbonylamino)-3-(5-phenylmethoxy-1H-indol-3-yl)propanoyl]amino]acetate?
benzyl 2-[[(2R)-2-(phenylmethoxycarbonylamino)-3-(5-phenylmethoxy-1H-indol-3-yl)propanoyl]amino]acetate has a molecular weight of 591.66 g/mol, XLogP of 5.44, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[(2R)-2-(phenylmethoxycarbonylamino)-3-(5-phenylmethoxy-1H-indol-3-yl)propanoyl]amino]acetate is sourced from PubChem (CID 7072534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).