(2S)-2-[[(1R)-1-carboxy-2-[1-[(5S)-5-carboxy-5-[(3-iodobenzoyl)amino]pentyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]carbamoylamino]pentanedioic acid

C26H31IN4O12S — CID 72713180

IUPAC(2S)-2-[[(1R)-1-carboxy-2-[1-[(5S)-5-carboxy-5-[(3-iodobenzoyl)amino]pentyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]carbamoylamino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)N[C@@H](CSC1CC(=O)N(CCCC[C@H](NC(=O)c2cccc(I)c2)C(=O)O)C1=O)C(=O)O)C(=O)O
InChIInChI=1S/C26H31IN4O12S/c27-14-5-3-4-13(10-14)21(35)28-15(23(37)38)6-1-2-9-31-19(32)11-18(22(31)36)44-12-17(25(41)42)30-26(43)29-16(24(39)40)7-8-20(33)34/h3-5,10,15-18H,1-2,6-9,11-12H2,(H,28,35)(H,33,34)(H,37,38)(H,39,40)(H,41,42)(H2,29,30,43)/t15-,16-,17-,18?/m0/s1
InChIKeyMLOVPKNIFIVCCO-MKMFJVQNSA-N
MW750.52 g/mol
LogP0.58
Rot. Bonds18

About (2S)-2-[[(1R)-1-carboxy-2-[1-[(5S)-5-carboxy-5-[(3-iodobenzoyl)amino]pentyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]carbamoylamino]pentanedioic acid

(2S)-2-[[(1R)-1-carboxy-2-[1-[(5S)-5-carboxy-5-[(3-iodobenzoyl)amino]pentyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]carbamoylamino]pentanedioic acid (PubChem CID 72713180) has the molecular formula C26H31IN4O12S and a molecular weight of 750.52 g/mol. Its IUPAC name is (2S)-2-[[(1R)-1-carboxy-2-[1-[(5S)-5-carboxy-5-[(3-iodobenzoyl)amino]pentyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(1R)-1-carboxy-2-[1-[(5S)-5-carboxy-5-[(3-iodobenzoyl)amino]pentyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]carbamoylamino]pentanedioic acid
PubChem CID72713180
Molecular FormulaC26H31IN4O12S
Molecular Weight750.52 g/mol
Exact Mass750.07
IUPAC Name(2S)-2-[[(1R)-1-carboxy-2-[1-[(5S)-5-carboxy-5-[(3-iodobenzoyl)amino]pentyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]carbamoylamino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)N[C@@H](CSC1CC(=O)N(CCCC[C@H](NC(=O)c2cccc(I)c2)C(=O)O)C1=O)C(=O)O)C(=O)O
InChIInChI=1S/C26H31IN4O12S/c27-14-5-3-4-13(10-14)21(35)28-15(23(37)38)6-1-2-9-31-19(32)11-18(22(31)36)44-12-17(25(41)42)30-26(43)29-16(24(39)40)7-8-20(33)34/h3-5,10,15-18H,1-2,6-9,11-12H2,(H,28,35)(H,33,34)(H,37,38)(H,39,40)(H,41,42)(H2,29,30,43)/t15-,16-,17-,18?/m0/s1
InChIKeyMLOVPKNIFIVCCO-MKMFJVQNSA-N
XLogP0.58
TPSA256.81 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.52
LogP ≤ 50.58
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(1R)-1-carboxy-2-[1-[(5S)-5-carboxy-5-[(3-iodobenzoyl)amino]pentyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]carbamoylamino]pentanedioic acid with MolForge

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Related Compounds

N-{[(1s)-1-Carboxy-5-{[(4-Iodophenyl)carbonyl]amino}pentyl]carbamoyl}-L-Glutamic Acid
CID 24951652
(2~{S})-2-[[(3~{S})-3-[3-[(4-iodophenyl)carbonylamino]propanoylamino]-4-oxidanyl-4-oxidanylidene-butyl]carbamoylamino]pentanedioic acid
CID 146035557
N~2~-{[(1s)-1-Carboxy-3-(Methylsulfanyl)propyl]carbamoyl}-N~6~-(4-Iodobenzoyl)-L-Lysine
CID 46228323
(2~{S})-2-[[(2~{R})-2-[4-[(4-iodophenyl)carbonylamino]butanoylamino]-3-oxidanyl-3-oxidanylidene-propyl]carbamoylamino]pentanedioic acid
CID 146035548
(2S)-2-[[(3S)-3-carboxy-3-[(4-iodobenzoyl)amino]propyl]carbamoylamino]pentanedioic acid
CID 149751696
(2S)-2-[[(2S)-2-carboxy-2-[5-[(4-iodobenzoyl)amino]pentanoylamino]ethyl]carbamoylamino]pentanedioic acid
CID 150793150
(2S)-2-[[(2R)-2-carboxy-2-[5-[(4-iodobenzoyl)amino]pentanoylamino]ethyl]carbamoylamino]pentanedioic acid
CID 150793151
(2S)-2-[[(2R)-2-carboxy-2-[(4-iodobenzoyl)amino]ethyl]carbamoylamino]pentanedioic acid
CID 152021787
(2S)-2-[[(2R)-2-carboxy-2-[3-[(4-iodobenzoyl)amino]propanoylamino]ethyl]carbamoylamino]pentanedioic acid
CID 152577625
(2S)-2-[[(3S)-3-carboxy-3-[4-[(4-iodobenzoyl)amino]butanoylamino]propyl]carbamoylamino]pentanedioic acid
CID 152682917
(2S)-2-[[(3S)-3-carboxy-3-[5-[(4-iodobenzoyl)amino]pentanoylamino]propyl]carbamoylamino]pentanedioic acid
CID 153564423
(S)-2-(3-((S)-4-(Acetylthio)-1-carboxybutyl)ureido)-6-(4-iodobenzamido)hexanoic acid
CID 46228324

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1R)-1-carboxy-2-[1-[(5S)-5-carboxy-5-[(3-iodobenzoyl)amino]pentyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]carbamoylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(1R)-1-carboxy-2-[1-[(5S)-5-carboxy-5-[(3-iodobenzoyl)amino]pentyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]carbamoylamino]pentanedioic acid (CID 72713180) is (2S)-2-[[(1R)-1-carboxy-2-[1-[(5S)-5-carboxy-5-[(3-iodobenzoyl)amino]pentyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]carbamoylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(1R)-1-carboxy-2-[1-[(5S)-5-carboxy-5-[(3-iodobenzoyl)amino]pentyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]carbamoylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(1R)-1-carboxy-2-[1-[(5S)-5-carboxy-5-[(3-iodobenzoyl)amino]pentyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]carbamoylamino]pentanedioic acid is O=C(O)CC[C@H](NC(=O)N[C@@H](CSC1CC(=O)N(CCCC[C@H](NC(=O)c2cccc(I)c2)C(=O)O)C1=O)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(1R)-1-carboxy-2-[1-[(5S)-5-carboxy-5-[(3-iodobenzoyl)amino]pentyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]carbamoylamino]pentanedioic acid?
The InChIKey is MLOVPKNIFIVCCO-MKMFJVQNSA-N. The full InChI is InChI=1S/C26H31IN4O12S/c27-14-5-3-4-13(10-14)21(35)28-15(23(37)38)6-1-2-9-31-19(32)11-18(22(31)36)44-12-17(25(41)42)30-26(43)29-16(24(39)40)7-8-20(33)34/h3-5,10,15-18H,1-2,6-9,11-12H2,(H,28,35)(H,33,34)(H,37,38)(H,39,40)(H,41,42)(H2,29,30,43)/t15-,16-,17-,18?/m0/s1.
What are the key properties of (2S)-2-[[(1R)-1-carboxy-2-[1-[(5S)-5-carboxy-5-[(3-iodobenzoyl)amino]pentyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]carbamoylamino]pentanedioic acid?
(2S)-2-[[(1R)-1-carboxy-2-[1-[(5S)-5-carboxy-5-[(3-iodobenzoyl)amino]pentyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]carbamoylamino]pentanedioic acid has a molecular weight of 750.52 g/mol, XLogP of 0.58, 18 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1R)-1-carboxy-2-[1-[(5S)-5-carboxy-5-[(3-iodobenzoyl)amino]pentyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 72713180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).