ethyl 3-[[(2R)-3-(1H-indol-3-yl)-2-[[(2S)-4-methyl-2-(phenylcarbamoylamino)pentanoyl]amino]propanoyl]amino]propanoate

C29H37N5O5 — CID 131719109

IUPACethyl 3-[[(2R)-3-(1H-indol-3-yl)-2-[[(2S)-4-methyl-2-(phenylcarbamoylamino)pentanoyl]amino]propanoyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)Nc1ccccc1
InChIInChI=1S/C29H37N5O5/c1-4-39-26(35)14-15-30-27(36)25(17-20-18-31-23-13-9-8-12-22(20)23)33-28(37)24(16-19(2)3)34-29(38)32-21-10-6-5-7-11-21/h5-13,18-19,24-25,31H,4,14-17H2,1-3H3,(H,30,36)(H,33,37)(H2,32,34,38)/t24-,25+/m0/s1
InChIKeyXRUASTPFXIKVCJ-LOSJGSFVSA-N
MW535.65 g/mol
LogP3.50
Rot. Bonds13

About ethyl 3-[[(2R)-3-(1H-indol-3-yl)-2-[[(2S)-4-methyl-2-(phenylcarbamoylamino)pentanoyl]amino]propanoyl]amino]propanoate

ethyl 3-[[(2R)-3-(1H-indol-3-yl)-2-[[(2S)-4-methyl-2-(phenylcarbamoylamino)pentanoyl]amino]propanoyl]amino]propanoate (PubChem CID 131719109) has the molecular formula C29H37N5O5 and a molecular weight of 535.65 g/mol. Its IUPAC name is ethyl 3-[[(2R)-3-(1H-indol-3-yl)-2-[[(2S)-4-methyl-2-(phenylcarbamoylamino)pentanoyl]amino]propanoyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[(2R)-3-(1H-indol-3-yl)-2-[[(2S)-4-methyl-2-(phenylcarbamoylamino)pentanoyl]amino]propanoyl]amino]propanoate
PubChem CID131719109
Molecular FormulaC29H37N5O5
Molecular Weight535.65 g/mol
Exact Mass535.28
IUPAC Nameethyl 3-[[(2R)-3-(1H-indol-3-yl)-2-[[(2S)-4-methyl-2-(phenylcarbamoylamino)pentanoyl]amino]propanoyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)Nc1ccccc1
InChIInChI=1S/C29H37N5O5/c1-4-39-26(35)14-15-30-27(36)25(17-20-18-31-23-13-9-8-12-22(20)23)33-28(37)24(16-19(2)3)34-29(38)32-21-10-6-5-7-11-21/h5-13,18-19,24-25,31H,4,14-17H2,1-3H3,(H,30,36)(H,33,37)(H2,32,34,38)/t24-,25+/m0/s1
InChIKeyXRUASTPFXIKVCJ-LOSJGSFVSA-N
XLogP3.50
TPSA141.42 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.65
LogP ≤ 53.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze ethyl 3-[[(2R)-3-(1H-indol-3-yl)-2-[[(2S)-4-methyl-2-(phenylcarbamoylamino)pentanoyl]amino]propanoyl]amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-3-(1H-indol-3-yl)-2-(phenylcarbamoylamino)-N-propan-2-ylpropanamide
CID 110286300
ethyl N-[(2S)-1-anilino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 40830371
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid
CID 19946382
3-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoic acid
CID 122376497
ethyl 2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]acetate
CID 101206740
(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 175717213
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoic acid
CID 175840689
N-(cyanomethyl)-3-(1H-indol-3-yl)-2-[(4-phenoxyphenyl)carbamoylamino]propanamide
CID 10072609
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid
CID 19945191
2-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid
CID 14308361
(2R)-N-[(2R)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-(1H-indol-3-yl)-2-(phenylcarbamoylamino)propanamide
CID 100954446
N-[(2S)-1-anilino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-methylbutanamide
CID 110286559

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(2R)-3-(1H-indol-3-yl)-2-[[(2S)-4-methyl-2-(phenylcarbamoylamino)pentanoyl]amino]propanoyl]amino]propanoate?
The IUPAC name of ethyl 3-[[(2R)-3-(1H-indol-3-yl)-2-[[(2S)-4-methyl-2-(phenylcarbamoylamino)pentanoyl]amino]propanoyl]amino]propanoate (CID 131719109) is ethyl 3-[[(2R)-3-(1H-indol-3-yl)-2-[[(2S)-4-methyl-2-(phenylcarbamoylamino)pentanoyl]amino]propanoyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[(2R)-3-(1H-indol-3-yl)-2-[[(2S)-4-methyl-2-(phenylcarbamoylamino)pentanoyl]amino]propanoyl]amino]propanoate?
The canonical SMILES for ethyl 3-[[(2R)-3-(1H-indol-3-yl)-2-[[(2S)-4-methyl-2-(phenylcarbamoylamino)pentanoyl]amino]propanoyl]amino]propanoate is CCOC(=O)CCNC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)Nc1ccccc1.
What is the InChIKey of ethyl 3-[[(2R)-3-(1H-indol-3-yl)-2-[[(2S)-4-methyl-2-(phenylcarbamoylamino)pentanoyl]amino]propanoyl]amino]propanoate?
The InChIKey is XRUASTPFXIKVCJ-LOSJGSFVSA-N. The full InChI is InChI=1S/C29H37N5O5/c1-4-39-26(35)14-15-30-27(36)25(17-20-18-31-23-13-9-8-12-22(20)23)33-28(37)24(16-19(2)3)34-29(38)32-21-10-6-5-7-11-21/h5-13,18-19,24-25,31H,4,14-17H2,1-3H3,(H,30,36)(H,33,37)(H2,32,34,38)/t24-,25+/m0/s1.
What are the key properties of ethyl 3-[[(2R)-3-(1H-indol-3-yl)-2-[[(2S)-4-methyl-2-(phenylcarbamoylamino)pentanoyl]amino]propanoyl]amino]propanoate?
ethyl 3-[[(2R)-3-(1H-indol-3-yl)-2-[[(2S)-4-methyl-2-(phenylcarbamoylamino)pentanoyl]amino]propanoyl]amino]propanoate has a molecular weight of 535.65 g/mol, XLogP of 3.50, 13 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(2R)-3-(1H-indol-3-yl)-2-[[(2S)-4-methyl-2-(phenylcarbamoylamino)pentanoyl]amino]propanoyl]amino]propanoate is sourced from PubChem (CID 131719109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).