2-benzyl-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-phenylpropanamide

C27H28N2O2 — CID 10716621

IUPAC2-benzyl-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-phenylpropanamide
SMILESO=C(N[C@H](CO)Cc1c[nH]c2ccccc12)C(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C27H28N2O2/c30-19-24(17-23-18-28-26-14-8-7-13-25(23)26)29-27(31)22(15-20-9-3-1-4-10-20)16-21-11-5-2-6-12-21/h1-14,18,22,24,28,30H,15-17,19H2,(H,29,31)/t24-/m0/s1
InChIKeyTYFSHGFROSAZOF-DEOSSOPVSA-N
MW412.53 g/mol
LogP4.29
Rot. Bonds9

About 2-benzyl-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-phenylpropanamide

2-benzyl-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-phenylpropanamide (PubChem CID 10716621) has the molecular formula C27H28N2O2 and a molecular weight of 412.53 g/mol. Its IUPAC name is 2-benzyl-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-phenylpropanamide.

Molecular Properties

Compound Name2-benzyl-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-phenylpropanamide
PubChem CID10716621
Molecular FormulaC27H28N2O2
Molecular Weight412.53 g/mol
Exact Mass412.22
IUPAC Name2-benzyl-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-phenylpropanamide
SMILESO=C(N[C@H](CO)Cc1c[nH]c2ccccc12)C(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C27H28N2O2/c30-19-24(17-23-18-28-26-14-8-7-13-25(23)26)29-27(31)22(15-20-9-3-1-4-10-20)16-21-11-5-2-6-12-21/h1-14,18,22,24,28,30H,15-17,19H2,(H,29,31)/t24-/m0/s1
InChIKeyTYFSHGFROSAZOF-DEOSSOPVSA-N
XLogP4.29
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

[(2S)-2-[[(2S)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-(1H-indol-3-yl)propyl] (2S)-2-benzylpent-4-enoate
CID 24893628
[1-amino-3-(1H-indol-3-yl)propan-2-yl] N-(1-hydroxy-3-phenylpropan-2-yl)carbamate
CID 67666611
(2S)-2-(benzylcarbamoylamino)-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-methylpentanamide
CID 70001543
4-[[2-benzyl-3-(1H-indol-3-yl)propanoyl]amino]benzoic acid
CID 139468089
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid
CID 19947499
[(2S)-2-[[(2S)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-(1H-indol-3-yl)propyl] (2R)-2-benzylhex-5-enoate
CID 24883957
tert-butyl N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]carbamate
CID 20744818
2-[(2-amino-3-phenylpropanoyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 174791957
9H-fluoren-9-ylmethyl-[(2S)-1-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamic acid
CID 129277382
tert-butyl N-[1-(1H-indol-3-yl)-3-phenylpropan-2-yl]carbamate
CID 153378625
3-[[benzyl(methyl)amino]methyl]-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]benzamide
CID 71035632
[2-[2-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]pent-4-enoylamino]-3-(1H-indol-3-yl)propyl] pent-4-enoate
CID 4998834

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-phenylpropanamide?
The IUPAC name of 2-benzyl-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-phenylpropanamide (CID 10716621) is 2-benzyl-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-phenylpropanamide.
What is the SMILES notation for 2-benzyl-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-phenylpropanamide?
The canonical SMILES for 2-benzyl-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-phenylpropanamide is O=C(N[C@H](CO)Cc1c[nH]c2ccccc12)C(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of 2-benzyl-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-phenylpropanamide?
The InChIKey is TYFSHGFROSAZOF-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H28N2O2/c30-19-24(17-23-18-28-26-14-8-7-13-25(23)26)29-27(31)22(15-20-9-3-1-4-10-20)16-21-11-5-2-6-12-21/h1-14,18,22,24,28,30H,15-17,19H2,(H,29,31)/t24-/m0/s1.
What are the key properties of 2-benzyl-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-phenylpropanamide?
2-benzyl-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-phenylpropanamide has a molecular weight of 412.53 g/mol, XLogP of 4.29, 9 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-phenylpropanamide is sourced from PubChem (CID 10716621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).