(2R)-2-[[(2R)-4-carboxy-2-[[(2R)-4-carboxy-2-[[(2R)-4-carboxy-2-[[6-(2-hydroxy-5-oxopyrrolidin-1-yl)oxy-6-oxohexanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]-6-[(3-iodobenzoyl)amino]hexanoic acid

C38H51IN6O17 — CID 155082890

IUPAC(2R)-2-[[(2R)-4-carboxy-2-[[(2R)-4-carboxy-2-[[(2R)-4-carboxy-2-[[6-(2-hydroxy-5-oxopyrrolidin-1-yl)oxy-6-oxohexanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]-6-[(3-iodobenzoyl)amino]hexanoic acid
SMILESO=C(O)CC[C@@H](NC(=O)CCCCC(=O)ON1C(=O)CCC1O)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](CCCCNC(=O)c1cccc(I)c1)C(=O)O
InChIInChI=1S/C38H51IN6O17/c39-22-7-5-6-21(20-22)34(56)40-19-4-3-8-26(38(60)61)44-37(59)25(13-18-32(53)54)43-36(58)24(12-17-31(51)52)42-35(57)23(11-16-30(49)50)41-27(46)9-1-2-10-33(55)62-45-28(47)14-15-29(45)48/h5-7,20,23-26,28,47H,1-4,8-19H2,(H,40,56)(H,41,46)(H,42,57)(H,43,58)(H,44,59)(H,49,50)(H,51,52)(H,53,54)(H,60,61)/t23-,24-,25-,26-,28?/m1/s1
InChIKeyBXOMCDDGLNWSJC-CTLCYKNKSA-N
MW990.75 g/mol
LogP-0.23
Rot. Bonds29

About (2R)-2-[[(2R)-4-carboxy-2-[[(2R)-4-carboxy-2-[[(2R)-4-carboxy-2-[[6-(2-hydroxy-5-oxopyrrolidin-1-yl)oxy-6-oxohexanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]-6-[(3-iodobenzoyl)amino]hexanoic acid

(2R)-2-[[(2R)-4-carboxy-2-[[(2R)-4-carboxy-2-[[(2R)-4-carboxy-2-[[6-(2-hydroxy-5-oxopyrrolidin-1-yl)oxy-6-oxohexanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]-6-[(3-iodobenzoyl)amino]hexanoic acid (PubChem CID 155082890) has the molecular formula C38H51IN6O17 and a molecular weight of 990.75 g/mol. Its IUPAC name is (2R)-2-[[(2R)-4-carboxy-2-[[(2R)-4-carboxy-2-[[(2R)-4-carboxy-2-[[6-(2-hydroxy-5-oxopyrrolidin-1-yl)oxy-6-oxohexanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]-6-[(3-iodobenzoyl)amino]hexanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(2R)-4-carboxy-2-[[(2R)-4-carboxy-2-[[(2R)-4-carboxy-2-[[6-(2-hydroxy-5-oxopyrrolidin-1-yl)oxy-6-oxohexanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]-6-[(3-iodobenzoyl)amino]hexanoic acid
PubChem CID155082890
Molecular FormulaC38H51IN6O17
Molecular Weight990.75 g/mol
Exact Mass990.24
IUPAC Name(2R)-2-[[(2R)-4-carboxy-2-[[(2R)-4-carboxy-2-[[(2R)-4-carboxy-2-[[6-(2-hydroxy-5-oxopyrrolidin-1-yl)oxy-6-oxohexanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]-6-[(3-iodobenzoyl)amino]hexanoic acid
SMILESO=C(O)CC[C@@H](NC(=O)CCCCC(=O)ON1C(=O)CCC1O)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](CCCCNC(=O)c1cccc(I)c1)C(=O)O
InChIInChI=1S/C38H51IN6O17/c39-22-7-5-6-21(20-22)34(56)40-19-4-3-8-26(38(60)61)44-37(59)25(13-18-32(53)54)43-36(58)24(12-17-31(51)52)42-35(57)23(11-16-30(49)50)41-27(46)9-1-2-10-33(55)62-45-28(47)14-15-29(45)48/h5-7,20,23-26,28,47H,1-4,8-19H2,(H,40,56)(H,41,46)(H,42,57)(H,43,58)(H,44,59)(H,49,50)(H,51,52)(H,53,54)(H,60,61)/t23-,24-,25-,26-,28?/m1/s1
InChIKeyBXOMCDDGLNWSJC-CTLCYKNKSA-N
XLogP-0.23
TPSA361.54 Ų
H-Bond Donors10
H-Bond Acceptors13
Rotatable Bonds29
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500990.75
LogP ≤ 5-0.23
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (2R)-2-[[(2R)-4-carboxy-2-[[(2R)-4-carboxy-2-[[(2R)-4-carboxy-2-[[6-(2-hydroxy-5-oxopyrrolidin-1-yl)oxy-6-oxohexanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]-6-[(3-iodobenzoyl)amino]hexanoic acid 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)-6-(2,5-dioxopyrrol-1-yl)-2-[4-[(3-iodobenzoyl)amino]butanoylamino]hexanoic acid
CID 72713622
(2S)-2-[[16-(2,5-dioxopyrrolidin-1-yl)oxy-16-oxohexadecanoyl]amino]pentanedioic acid
CID 175137846
(2S)-2-[[1-carboxy-5-[(3-methylidenealumanylbenzoyl)amino]pentyl]carbamoylamino]pentanedioic acid
CID 145300709
2-[[2-[[(2R)-2-[[2-[(6-amino-6-oxohexanoyl)amino]acetyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-6-[(3-methylbenzoyl)amino]hexanoic acid;ethane;propanoic acid
CID 144844820
(2S)-2,6-bis[[(2S)-4-carboxy-2-(tetradecanoylamino)butanoyl]amino]hexanoic acid
CID 102099724
2-[[4-carboxy-2-[[4-carboxy-2-[[4-carboxy-2-[[3-(2,5-dihydroxypyrrol-1-yl)oxycarbonylbenzoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]-6-[(5-methylpyridine-3-carbonyl)amino]hexanoic acid
CID 123762279
(2S,5R)-2-(4-benzamidobutyl)-5-[[(2S,5R)-7-carboxy-2-(2-carboxyethyl)-5-[[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-5-iodobenzoyl]amino]-4-oxoheptanoyl]amino]-4-oxooctanedioic acid;(2S,5R)-5-[[(2S,5R)-7-carboxy-2-(2-carboxyethyl)-5-[[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoyl]amino]-4-oxoheptanoyl]amino]-2-[4-[3-(3-iodo-4-methylphenyl)propanoylamino]butyl]-4-oxooctanedioic acid;(2S,5R)-5-[[(2S,5R)-7-carboxy-2-(2-carboxyethyl)-5-[[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoyl]amino]-4-oxoheptanoyl]amino]-2-[4-[(3-methylbenzoyl)amino]butyl]-4-oxooctanedioic acid;(2S,5R)-5-[[(2S,5R)-7-carboxy-2-(2-carboxyethyl)-5-[3-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]propanoylamino]-4-oxoheptanoyl]amino]-2-[4-[(3-iodobenzoyl)amino]butyl]-4-oxooctanedioic acid
CID 159875474
(2S)-2-[[(1S)-1-carboxy-5-[(3-iodophenyl)methylcarbamoylamino]pentyl]carbamoylamino]pentanedioic acid
CID 24953446
2-[[2-[[(2R)-2-[[2-[3-[2-[2-[2-[(4-carbamoylcyclohexanecarbonyl)amino]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-6-[(3-ethylbenzoyl)amino]hexanoic acid
CID 138528898
(2R)-2-[[2-[2-carboxyethyl-[2-[2-carboxyethyl-[2-[2-carboxyethyl-[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-6-[(3-methylbenzoyl)amino]hexanoic acid
CID 155082882
(2S)-2-[[(1S)-1-carboxy-5-[[2-[[4-[[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 175947479
(2S)-2-[[(5S)-5-carboxy-5-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[(4-iodobenzoyl)amino]butanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 155235906

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2R)-4-carboxy-2-[[(2R)-4-carboxy-2-[[(2R)-4-carboxy-2-[[6-(2-hydroxy-5-oxopyrrolidin-1-yl)oxy-6-oxohexanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]-6-[(3-iodobenzoyl)amino]hexanoic acid?
The IUPAC name of (2R)-2-[[(2R)-4-carboxy-2-[[(2R)-4-carboxy-2-[[(2R)-4-carboxy-2-[[6-(2-hydroxy-5-oxopyrrolidin-1-yl)oxy-6-oxohexanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]-6-[(3-iodobenzoyl)amino]hexanoic acid (CID 155082890) is (2R)-2-[[(2R)-4-carboxy-2-[[(2R)-4-carboxy-2-[[(2R)-4-carboxy-2-[[6-(2-hydroxy-5-oxopyrrolidin-1-yl)oxy-6-oxohexanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]-6-[(3-iodobenzoyl)amino]hexanoic acid.
What is the SMILES notation for (2R)-2-[[(2R)-4-carboxy-2-[[(2R)-4-carboxy-2-[[(2R)-4-carboxy-2-[[6-(2-hydroxy-5-oxopyrrolidin-1-yl)oxy-6-oxohexanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]-6-[(3-iodobenzoyl)amino]hexanoic acid?
The canonical SMILES for (2R)-2-[[(2R)-4-carboxy-2-[[(2R)-4-carboxy-2-[[(2R)-4-carboxy-2-[[6-(2-hydroxy-5-oxopyrrolidin-1-yl)oxy-6-oxohexanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]-6-[(3-iodobenzoyl)amino]hexanoic acid is O=C(O)CC[C@@H](NC(=O)CCCCC(=O)ON1C(=O)CCC1O)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](CCCCNC(=O)c1cccc(I)c1)C(=O)O.
What is the InChIKey of (2R)-2-[[(2R)-4-carboxy-2-[[(2R)-4-carboxy-2-[[(2R)-4-carboxy-2-[[6-(2-hydroxy-5-oxopyrrolidin-1-yl)oxy-6-oxohexanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]-6-[(3-iodobenzoyl)amino]hexanoic acid?
The InChIKey is BXOMCDDGLNWSJC-CTLCYKNKSA-N. The full InChI is InChI=1S/C38H51IN6O17/c39-22-7-5-6-21(20-22)34(56)40-19-4-3-8-26(38(60)61)44-37(59)25(13-18-32(53)54)43-36(58)24(12-17-31(51)52)42-35(57)23(11-16-30(49)50)41-27(46)9-1-2-10-33(55)62-45-28(47)14-15-29(45)48/h5-7,20,23-26,28,47H,1-4,8-19H2,(H,40,56)(H,41,46)(H,42,57)(H,43,58)(H,44,59)(H,49,50)(H,51,52)(H,53,54)(H,60,61)/t23-,24-,25-,26-,28?/m1/s1.
What are the key properties of (2R)-2-[[(2R)-4-carboxy-2-[[(2R)-4-carboxy-2-[[(2R)-4-carboxy-2-[[6-(2-hydroxy-5-oxopyrrolidin-1-yl)oxy-6-oxohexanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]-6-[(3-iodobenzoyl)amino]hexanoic acid?
(2R)-2-[[(2R)-4-carboxy-2-[[(2R)-4-carboxy-2-[[(2R)-4-carboxy-2-[[6-(2-hydroxy-5-oxopyrrolidin-1-yl)oxy-6-oxohexanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]-6-[(3-iodobenzoyl)amino]hexanoic acid has a molecular weight of 990.75 g/mol, XLogP of -0.23, 29 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2R)-4-carboxy-2-[[(2R)-4-carboxy-2-[[(2R)-4-carboxy-2-[[6-(2-hydroxy-5-oxopyrrolidin-1-yl)oxy-6-oxohexanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]-6-[(3-iodobenzoyl)amino]hexanoic acid is sourced from PubChem (CID 155082890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).