(2S)-2-[[(1R)-1-carboxy-2-[1-[(5S)-5-carboxy-5-[4-[(3-iodobenzoyl)amino]butanoylamino]pentyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]carbamoylamino]pentanedioic acid

C30H38IN5O13S — CID 72713849

IUPAC(2S)-2-[[(1R)-1-carboxy-2-[1-[(5S)-5-carboxy-5-[4-[(3-iodobenzoyl)amino]butanoylamino]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)CCCNC(=O)c2cccc(I)c2)C(=O)O)C1=O)C(=O)O)C(=O)O
InChIInChI=1S/C30H38IN5O13S/c31-17-6-3-5-16(13-17)25(41)32-11-4-8-22(37)33-18(27(43)44)7-1-2-12-36-23(38)14-21(26(36)42)50-15-20(29(47)48)35-30(49)34-19(28(45)46)9-10-24(39)40/h3,5-6,13,18-21H,1-2,4,7-12,14-15H2,(H,32,41)(H,33,37)(H,39,40)(H,43,44)(H,45,46)(H,47,48)(H2,34,35,49)/t18-,19-,20-,21?/m0/s1
InChIKeyDOSJFJNLVCMBLZ-AVJWEPTDSA-N
MW835.63 g/mol
LogP0.47
Rot. Bonds22

About (2S)-2-[[(1R)-1-carboxy-2-[1-[(5S)-5-carboxy-5-[4-[(3-iodobenzoyl)amino]butanoylamino]pentyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]carbamoylamino]pentanedioic acid

(2S)-2-[[(1R)-1-carboxy-2-[1-[(5S)-5-carboxy-5-[4-[(3-iodobenzoyl)amino]butanoylamino]pentyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]carbamoylamino]pentanedioic acid (PubChem CID 72713849) has the molecular formula C30H38IN5O13S and a molecular weight of 835.63 g/mol. Its IUPAC name is (2S)-2-[[(1R)-1-carboxy-2-[1-[(5S)-5-carboxy-5-[4-[(3-iodobenzoyl)amino]butanoylamino]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-[4-[(3-iodobenzoyl)amino]butanoylamino]pentyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]carbamoylamino]pentanedioic acid
PubChem CID72713849
Molecular FormulaC30H38IN5O13S
Molecular Weight835.63 g/mol
Exact Mass835.12
IUPAC Name(2S)-2-[[(1R)-1-carboxy-2-[1-[(5S)-5-carboxy-5-[4-[(3-iodobenzoyl)amino]butanoylamino]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)CCCNC(=O)c2cccc(I)c2)C(=O)O)C1=O)C(=O)O)C(=O)O
InChIInChI=1S/C30H38IN5O13S/c31-17-6-3-5-16(13-17)25(41)32-11-4-8-22(37)33-18(27(43)44)7-1-2-12-36-23(38)14-21(26(36)42)50-15-20(29(47)48)35-30(49)34-19(28(45)46)9-10-24(39)40/h3,5-6,13,18-21H,1-2,4,7-12,14-15H2,(H,32,41)(H,33,37)(H,39,40)(H,43,44)(H,45,46)(H,47,48)(H2,34,35,49)/t18-,19-,20-,21?/m0/s1
InChIKeyDOSJFJNLVCMBLZ-AVJWEPTDSA-N
XLogP0.47
TPSA285.91 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.63
LogP ≤ 50.47
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

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'}

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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-[4-[(3-iodobenzoyl)amino]butanoylamino]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-[4-[(3-iodobenzoyl)amino]butanoylamino]pentyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]carbamoylamino]pentanedioic acid (CID 72713849) is (2S)-2-[[(1R)-1-carboxy-2-[1-[(5S)-5-carboxy-5-[4-[(3-iodobenzoyl)amino]butanoylamino]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-[4-[(3-iodobenzoyl)amino]butanoylamino]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-[4-[(3-iodobenzoyl)amino]butanoylamino]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)CCCNC(=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-[4-[(3-iodobenzoyl)amino]butanoylamino]pentyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]carbamoylamino]pentanedioic acid?
The InChIKey is DOSJFJNLVCMBLZ-AVJWEPTDSA-N. The full InChI is InChI=1S/C30H38IN5O13S/c31-17-6-3-5-16(13-17)25(41)32-11-4-8-22(37)33-18(27(43)44)7-1-2-12-36-23(38)14-21(26(36)42)50-15-20(29(47)48)35-30(49)34-19(28(45)46)9-10-24(39)40/h3,5-6,13,18-21H,1-2,4,7-12,14-15H2,(H,32,41)(H,33,37)(H,39,40)(H,43,44)(H,45,46)(H,47,48)(H2,34,35,49)/t18-,19-,20-,21?/m0/s1.
What are the key properties of (2S)-2-[[(1R)-1-carboxy-2-[1-[(5S)-5-carboxy-5-[4-[(3-iodobenzoyl)amino]butanoylamino]pentyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]carbamoylamino]pentanedioic acid?
(2S)-2-[[(1R)-1-carboxy-2-[1-[(5S)-5-carboxy-5-[4-[(3-iodobenzoyl)amino]butanoylamino]pentyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]carbamoylamino]pentanedioic acid has a molecular weight of 835.63 g/mol, XLogP of 0.47, 22 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1R)-1-carboxy-2-[1-[(5S)-5-carboxy-5-[4-[(3-iodobenzoyl)amino]butanoylamino]pentyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 72713849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).