(2S)-1-[(2S)-2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]-N-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]pyrrolidine-2-carboxamide

C26H34N8O7 — CID 101106728

IUPAC(2S)-1-[(2S)-2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]-N-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]pyrrolidine-2-carboxamide
SMILESCC(=O)NCC(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(=O)NCC(=O)NCC(N)=O
InChIInChI=1S/C26H34N8O7/c1-15(35)28-12-22(37)31-14-24(39)33-19(9-16-10-29-18-6-3-2-5-17(16)18)26(41)34-8-4-7-20(34)25(40)32-13-23(38)30-11-21(27)36/h2-3,5-6,10,19-20,29H,4,7-9,11-14H2,1H3,(H2,27,36)(H,28,35)(H,30,38)(H,31,37)(H,32,40)(H,33,39)/t19-,20-/m0/s1
InChIKeyDHYDXBATAGDDOK-PMACEKPBSA-N
MW570.61 g/mol
LogP-2.84
Rot. Bonds13

About (2S)-1-[(2S)-2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]-N-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]-N-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]pyrrolidine-2-carboxamide (PubChem CID 101106728) has the molecular formula C26H34N8O7 and a molecular weight of 570.61 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]-N-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]-N-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]pyrrolidine-2-carboxamide
PubChem CID101106728
Molecular FormulaC26H34N8O7
Molecular Weight570.61 g/mol
Exact Mass570.26
IUPAC Name(2S)-1-[(2S)-2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]-N-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]pyrrolidine-2-carboxamide
SMILESCC(=O)NCC(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(=O)NCC(=O)NCC(N)=O
InChIInChI=1S/C26H34N8O7/c1-15(35)28-12-22(37)31-14-24(39)33-19(9-16-10-29-18-6-3-2-5-17(16)18)26(41)34-8-4-7-20(34)25(40)32-13-23(38)30-11-21(27)36/h2-3,5-6,10,19-20,29H,4,7-9,11-14H2,1H3,(H2,27,36)(H,28,35)(H,30,38)(H,31,37)(H,32,40)(H,33,39)/t19-,20-/m0/s1
InChIKeyDHYDXBATAGDDOK-PMACEKPBSA-N
XLogP-2.84
TPSA224.69 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.61
LogP ≤ 5-2.84
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze (2S)-1-[(2S)-2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]-N-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]pyrrolidine-2-carboxamide 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

2-[[1-[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
CID 18239612
2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18297154
(2S)-1-[(2S)-2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-4-methylpentanoyl]-N-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]pyrrolidine-2-carboxamide
CID 101106721
1-[2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 22705573
(2R)-3-(1H-indol-3-yl)-2-[[2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]acetyl]amino]propanoic acid
CID 25425835
(2S)-3-(1H-indol-3-yl)-2-[[2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]acetyl]amino]propanoic acid
CID 25425837
1-[2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 18294559
2-[[1-[2-[[1-[2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
CID 21121478
2-[[2-[[1-[2-amino-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoic acid
CID 19947781
1-[2-[[2-[(2-amino-4-carboxybutanoyl)amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 18265583
2-[[2-[[1-[2-amino-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylpentanoic acid
CID 19947771
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid
CID 11989724

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]-N-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]-N-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]pyrrolidine-2-carboxamide (CID 101106728) is (2S)-1-[(2S)-2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]-N-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]-N-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]-N-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]pyrrolidine-2-carboxamide is CC(=O)NCC(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(=O)NCC(=O)NCC(N)=O.
What is the InChIKey of (2S)-1-[(2S)-2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]-N-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]pyrrolidine-2-carboxamide?
The InChIKey is DHYDXBATAGDDOK-PMACEKPBSA-N. The full InChI is InChI=1S/C26H34N8O7/c1-15(35)28-12-22(37)31-14-24(39)33-19(9-16-10-29-18-6-3-2-5-17(16)18)26(41)34-8-4-7-20(34)25(40)32-13-23(38)30-11-21(27)36/h2-3,5-6,10,19-20,29H,4,7-9,11-14H2,1H3,(H2,27,36)(H,28,35)(H,30,38)(H,31,37)(H,32,40)(H,33,39)/t19-,20-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]-N-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]-N-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]pyrrolidine-2-carboxamide has a molecular weight of 570.61 g/mol, XLogP of -2.84, 13 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]-N-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 101106728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).