(3S)-4-[2-[2-[2-[[2-[bis[2-(acetylamino)ethyl]amino]acetyl]amino]ethoxy]ethoxy]ethylamino]-3-[[(2S)-2-methyl-3-(4-phenylphenyl)propanoyl]amino]-4-oxobutanoic acid;gadolinium

C36H50Gd2N6O9-2 — CID 58601921

IUPAC(3S)-4-[2-[2-[2-[[2-[bis[2-(acetylamino)ethyl]amino]acetyl]amino]ethoxy]ethoxy]ethylamino]-3-[[(2S)-2-methyl-3-(4-phenylphenyl)propanoyl]amino]-4-oxobutanoic acid;gadolinium
SMILES[CH2-]C(=O)NCCN(CCNC([CH2-])=O)CC(=O)NCCOCCOCCNC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](C)Cc1ccc(-c2ccccc2)cc1.[Gd].[Gd]
InChIInChI=1S/C36H50N6O9.2Gd/c1-26(23-29-9-11-31(12-10-29)30-7-5-4-6-8-30)35(48)41-32(24-34(46)47)36(49)40-16-20-51-22-21-50-19-15-39-33(45)25-42(17-13-37-27(2)43)18-14-38-28(3)44;;/h4-12,26,32H,2-3,13-25H2,1H3,(H,37,43)(H,38,44)(H,39,45)(H,40,49)(H,41,48)(H,46,47);;/q-2;;/t26-,32-;;/m0../s1
InChIKeyIWGDMDXNGYDLTP-SXTKWSBRSA-N
MW1025.33 g/mol
LogP-0.04
Rot. Bonds25

About (3S)-4-[2-[2-[2-[[2-[bis[2-(acetylamino)ethyl]amino]acetyl]amino]ethoxy]ethoxy]ethylamino]-3-[[(2S)-2-methyl-3-(4-phenylphenyl)propanoyl]amino]-4-oxobutanoic acid;gadolinium

(3S)-4-[2-[2-[2-[[2-[bis[2-(acetylamino)ethyl]amino]acetyl]amino]ethoxy]ethoxy]ethylamino]-3-[[(2S)-2-methyl-3-(4-phenylphenyl)propanoyl]amino]-4-oxobutanoic acid;gadolinium (PubChem CID 58601921) has the molecular formula C36H50Gd2N6O9-2 and a molecular weight of 1025.33 g/mol. Its IUPAC name is (3S)-4-[2-[2-[2-[[2-[bis[2-(acetylamino)ethyl]amino]acetyl]amino]ethoxy]ethoxy]ethylamino]-3-[[(2S)-2-methyl-3-(4-phenylphenyl)propanoyl]amino]-4-oxobutanoic acid;gadolinium.

Molecular Properties

Compound Name(3S)-4-[2-[2-[2-[[2-[bis[2-(acetylamino)ethyl]amino]acetyl]amino]ethoxy]ethoxy]ethylamino]-3-[[(2S)-2-methyl-3-(4-phenylphenyl)propanoyl]amino]-4-oxobutanoic acid;gadolinium
PubChem CID58601921
Molecular FormulaC36H50Gd2N6O9-2
Molecular Weight1025.33 g/mol
Exact Mass1026.21
IUPAC Name(3S)-4-[2-[2-[2-[[2-[bis[2-(acetylamino)ethyl]amino]acetyl]amino]ethoxy]ethoxy]ethylamino]-3-[[(2S)-2-methyl-3-(4-phenylphenyl)propanoyl]amino]-4-oxobutanoic acid;gadolinium
SMILES[CH2-]C(=O)NCCN(CCNC([CH2-])=O)CC(=O)NCCOCCOCCNC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](C)Cc1ccc(-c2ccccc2)cc1.[Gd].[Gd]
InChIInChI=1S/C36H50N6O9.2Gd/c1-26(23-29-9-11-31(12-10-29)30-7-5-4-6-8-30)35(48)41-32(24-34(46)47)36(49)40-16-20-51-22-21-50-19-15-39-33(45)25-42(17-13-37-27(2)43)18-14-38-28(3)44;;/h4-12,26,32H,2-3,13-25H2,1H3,(H,37,43)(H,38,44)(H,39,45)(H,40,49)(H,41,48)(H,46,47);;/q-2;;/t26-,32-;;/m0../s1
InChIKeyIWGDMDXNGYDLTP-SXTKWSBRSA-N
XLogP-0.04
TPSA204.50 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds25
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001025.33
LogP ≤ 5-0.04
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze (3S)-4-[2-[2-[2-[[2-[bis[2-(acetylamino)ethyl]amino]acetyl]amino]ethoxy]ethoxy]ethylamino]-3-[[(2S)-2-methyl-3-(4-phenylphenyl)propanoyl]amino]-4-oxobutanoic acid;gadolinium 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

(3S)-3-[[(2S)-2-acetamido-3-(4-phenylphenyl)propanoyl]amino]-4-[2-[[2-[bis(2-acetamidoethyl)amino]acetyl]amino]ethylamino]-4-oxobutanoic acid
CID 58903945
2-[2-[[2-[2-[2-[2-[[1-[2-[(2R)-2-amino-4-phenylbutanoyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]ethyl-(carboxymethyl)amino]acetic acid
CID 58794924
(3S)-3-[[(2S)-2-[[(4R,7S,13S,16S,19S,22R)-22-[[(2S)-1-[2-[[2-[bis[2-(acetylamino)ethyl]amino]acetyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-19-(carboxymethyl)-7-(1-hydroxyethyl)-13,16-bis[(4-hydroxyphenyl)methyl]-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carbonyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-4-(ethylamino)-4-oxobutanoic acid;2-[bis[2-(acetylamino)ethyl]amino]-N-[2-(2-ethoxyethoxy)ethyl]acetamide;(3S)-4-[2-[2,3-bis(acetylamino)propanoylamino]ethylamino]-3-[[(2S)-2-[[(4R,7S,13S,16S,19S,22R)-22-[[(2S)-1-[2-[2,3-bis(acetylamino)propanoylamino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-19-(carboxymethyl)-7-(1-hydroxyethyl)-13,16-bis[(4-hydroxyphenyl)methyl]-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carbonyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-4-oxobutanoic acid;gadolinium
CID 158612354
(2S)-N-[2-(2-aminoethoxy)ethyl]-3-phenyl-2-[[2-[(4-phenylphenyl)methylamino]acetyl]amino]propanamide
CID 11720409
(3S)-3-[[(2R)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-[2-(2-ethoxyethoxy)ethylamino]-4-oxobutanoic acid
CID 59562014
(2S)-N-(2-methoxyethyl)-2-methyl-3-phenylpropanamide
CID 141196582
2-(2-methylpropanoylamino)-3-(4-phenylphenyl)propanoic acid
CID 46842238
2-[4-[(2S)-2-[[(2S)-2-methyl-3-(4-phenylphenyl)propanoyl]amino]-3-oxobutyl]phenoxy]acetic acid
CID 170185772
2-[(4R,7S,13S,16S,19S,22R)-22-[[(2S)-1-[2-[[2-[[2-[[2-[bis[2-(acetylamino)ethyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-7-(1-hydroxyethyl)-13,16-bis[(4-hydroxyphenyl)methyl]-4-(methylcarbamoyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-19-yl]acetic acid;(3S)-4-[[3-[[[2-[bis[2-(acetylamino)ethyl]amino]acetyl]amino]methyl]phenyl]methylamino]-3-[[(2S)-2-methyl-3-(4-phenylphenyl)propanoyl]amino]-4-oxobutanoic acid;gadolinium
CID 161206157
(2S)-2-[[(1S)-4-[[8-[[(2S)-1-[[(2S)-1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2-aminoethylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-8-oxooctyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid
CID 118501832
(3S)-4-[[3-[[[2-[bis(2-acetamidoethyl)amino]acetyl]amino]methyl]phenyl]methylamino]-3-methyl-4-oxobutanoic acid
CID 58601931
(3S)-3-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-4-oxobutanoic acid;(3S)-3-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-[2-(2-methoxyethoxy)ethylamino]-4-oxobutanoic acid;(3S)-3-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-4-oxobutanoic acid;(3S)-3-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-4-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-4-oxobutanoic acid;(3S)-3-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-[2-(2-methoxyethoxy)ethylamino]-4-oxobutanoic acid;(3S)-3-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-4-[2-(2-methoxyethoxy)ethylamino]-4-oxobutanoic acid
CID 159591541

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[2-[2-[2-[[2-[bis[2-(acetylamino)ethyl]amino]acetyl]amino]ethoxy]ethoxy]ethylamino]-3-[[(2S)-2-methyl-3-(4-phenylphenyl)propanoyl]amino]-4-oxobutanoic acid;gadolinium?
The IUPAC name of (3S)-4-[2-[2-[2-[[2-[bis[2-(acetylamino)ethyl]amino]acetyl]amino]ethoxy]ethoxy]ethylamino]-3-[[(2S)-2-methyl-3-(4-phenylphenyl)propanoyl]amino]-4-oxobutanoic acid;gadolinium (CID 58601921) is (3S)-4-[2-[2-[2-[[2-[bis[2-(acetylamino)ethyl]amino]acetyl]amino]ethoxy]ethoxy]ethylamino]-3-[[(2S)-2-methyl-3-(4-phenylphenyl)propanoyl]amino]-4-oxobutanoic acid;gadolinium.
What is the SMILES notation for (3S)-4-[2-[2-[2-[[2-[bis[2-(acetylamino)ethyl]amino]acetyl]amino]ethoxy]ethoxy]ethylamino]-3-[[(2S)-2-methyl-3-(4-phenylphenyl)propanoyl]amino]-4-oxobutanoic acid;gadolinium?
The canonical SMILES for (3S)-4-[2-[2-[2-[[2-[bis[2-(acetylamino)ethyl]amino]acetyl]amino]ethoxy]ethoxy]ethylamino]-3-[[(2S)-2-methyl-3-(4-phenylphenyl)propanoyl]amino]-4-oxobutanoic acid;gadolinium is [CH2-]C(=O)NCCN(CCNC([CH2-])=O)CC(=O)NCCOCCOCCNC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](C)Cc1ccc(-c2ccccc2)cc1.[Gd].[Gd].
What is the InChIKey of (3S)-4-[2-[2-[2-[[2-[bis[2-(acetylamino)ethyl]amino]acetyl]amino]ethoxy]ethoxy]ethylamino]-3-[[(2S)-2-methyl-3-(4-phenylphenyl)propanoyl]amino]-4-oxobutanoic acid;gadolinium?
The InChIKey is IWGDMDXNGYDLTP-SXTKWSBRSA-N. The full InChI is InChI=1S/C36H50N6O9.2Gd/c1-26(23-29-9-11-31(12-10-29)30-7-5-4-6-8-30)35(48)41-32(24-34(46)47)36(49)40-16-20-51-22-21-50-19-15-39-33(45)25-42(17-13-37-27(2)43)18-14-38-28(3)44;;/h4-12,26,32H,2-3,13-25H2,1H3,(H,37,43)(H,38,44)(H,39,45)(H,40,49)(H,41,48)(H,46,47);;/q-2;;/t26-,32-;;/m0../s1.
What are the key properties of (3S)-4-[2-[2-[2-[[2-[bis[2-(acetylamino)ethyl]amino]acetyl]amino]ethoxy]ethoxy]ethylamino]-3-[[(2S)-2-methyl-3-(4-phenylphenyl)propanoyl]amino]-4-oxobutanoic acid;gadolinium?
(3S)-4-[2-[2-[2-[[2-[bis[2-(acetylamino)ethyl]amino]acetyl]amino]ethoxy]ethoxy]ethylamino]-3-[[(2S)-2-methyl-3-(4-phenylphenyl)propanoyl]amino]-4-oxobutanoic acid;gadolinium has a molecular weight of 1025.33 g/mol, XLogP of -0.04, 25 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[2-[2-[2-[[2-[bis[2-(acetylamino)ethyl]amino]acetyl]amino]ethoxy]ethoxy]ethylamino]-3-[[(2S)-2-methyl-3-(4-phenylphenyl)propanoyl]amino]-4-oxobutanoic acid;gadolinium is sourced from PubChem (CID 58601921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).