(2R)-2-[5-[[4-oxo-4-[5-[(5-tributylstannylpyridine-3-carbonyl)amino]pentylamino]butanoyl]amino]pentylcarbamoylamino]pentanedioic acid

C38H66N6O8Sn — CID 154599866

IUPAC(2R)-2-[5-[[4-oxo-4-[5-[(5-tributylstannylpyridine-3-carbonyl)amino]pentylamino]butanoyl]amino]pentylcarbamoylamino]pentanedioic acid
SMILESCCCC[Sn](CCCC)(CCCC)c1cncc(C(=O)NCCCCCNC(=O)CCC(=O)NCCCCCNC(=O)N[C@H](CCC(=O)O)C(=O)O)c1
InChIInChI=1S/C26H39N6O8.3C4H9.Sn/c33-21(28-14-3-1-5-16-30-24(37)19-8-7-13-27-18-19)10-11-22(34)29-15-4-2-6-17-31-26(40)32-20(25(38)39)9-12-23(35)36;3*1-3-4-2;/h8,13,18,20H,1-6,9-12,14-17H2,(H,28,33)(H,29,34)(H,30,37)(H,35,36)(H,38,39)(H2,31,32,40);3*1,3-4H2,2H3;/t20-;;;;/m1..../s1
InChIKeyKWNVFHKXMXYZSJ-YFDXKITBSA-N
MW853.69 g/mol
LogP4.84
Rot. Bonds31

About (2R)-2-[5-[[4-oxo-4-[5-[(5-tributylstannylpyridine-3-carbonyl)amino]pentylamino]butanoyl]amino]pentylcarbamoylamino]pentanedioic acid

(2R)-2-[5-[[4-oxo-4-[5-[(5-tributylstannylpyridine-3-carbonyl)amino]pentylamino]butanoyl]amino]pentylcarbamoylamino]pentanedioic acid (PubChem CID 154599866) has the molecular formula C38H66N6O8Sn and a molecular weight of 853.69 g/mol. Its IUPAC name is (2R)-2-[5-[[4-oxo-4-[5-[(5-tributylstannylpyridine-3-carbonyl)amino]pentylamino]butanoyl]amino]pentylcarbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name(2R)-2-[5-[[4-oxo-4-[5-[(5-tributylstannylpyridine-3-carbonyl)amino]pentylamino]butanoyl]amino]pentylcarbamoylamino]pentanedioic acid
PubChem CID154599866
Molecular FormulaC38H66N6O8Sn
Molecular Weight853.69 g/mol
Exact Mass854.40
IUPAC Name(2R)-2-[5-[[4-oxo-4-[5-[(5-tributylstannylpyridine-3-carbonyl)amino]pentylamino]butanoyl]amino]pentylcarbamoylamino]pentanedioic acid
SMILESCCCC[Sn](CCCC)(CCCC)c1cncc(C(=O)NCCCCCNC(=O)CCC(=O)NCCCCCNC(=O)N[C@H](CCC(=O)O)C(=O)O)c1
InChIInChI=1S/C26H39N6O8.3C4H9.Sn/c33-21(28-14-3-1-5-16-30-24(37)19-8-7-13-27-18-19)10-11-22(34)29-15-4-2-6-17-31-26(40)32-20(25(38)39)9-12-23(35)36;3*1-3-4-2;/h8,13,18,20H,1-6,9-12,14-17H2,(H,28,33)(H,29,34)(H,30,37)(H,35,36)(H,38,39)(H2,31,32,40);3*1,3-4H2,2H3;/t20-;;;;/m1..../s1
InChIKeyKWNVFHKXMXYZSJ-YFDXKITBSA-N
XLogP4.84
TPSA215.92 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds31
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.69
LogP ≤ 54.84
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2R)-2-[5-[[4-oxo-4-[5-[(5-tributylstannylpyridine-3-carbonyl)amino]pentylamino]butanoyl]amino]pentylcarbamoylamino]pentanedioic acid with MolForge

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Related Compounds

2-(pentylcarbamoylamino)pentanedioic acid
CID 61183421
(2S)-2-[[(1S)-1-carboxy-5-(nonanoylamino)pentyl]carbamoylamino]pentanedioic acid
CID 134388434
[5-[[5-carboxy-5-[[8-[5-[[(1S)-1-carboxybutyl]carbamoyloxy]pentylamino]-8-oxooctanoyl]amino]pentyl]carbamoyl]-3-pyridinyl](211At)astatine-211
CID 158711298
22-[[1-carboxy-4-(heptylamino)-4-oxobutyl]amino]-22-oxodocosanoic acid
CID 178049732
(2S)-2-[[1-carboxy-5-[[8-[[1-carboxy-5-[[4-[(diaminomethylideneamino)methyl]benzoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 145300751
18-[[1-carboxy-4-[[4-[[1-carboxy-4-oxo-4-[[4-oxo-4-(pentylamino)butyl]amino]butyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 123821291
(2S)-2-[5-[(5-(18F)fluoropyrazine-2-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid
CID 130432468
(2S)-2-[5-(pyrimidine-4-carbonylamino)pentylcarbamoylamino]pentanedioic acid
CID 130432435
(2S)-2-[5-[[4-[(diaminomethylideneamino)methyl]-3-(131I)iodobenzoyl]amino]pentylcarbamoylamino]pentanedioic acid
CID 154599883
(2S)-2-[[(1S)-1-carboxy-5-(propanoylamino)pentyl]carbamoylamino]pentanedioic acid
CID 118400178
octakis(carbon dioxide);[3-[5-[[4-[5-[[(1S)-1-carboxybutyl]carbamoylamino]pentylamino]-4-oxobutanoyl]amino]pentylcarbamoyl]-5-[(diaminomethylideneamino)methyl]phenyl](211At)astatine-211;(2S)-2-[5-[[4-[5-[[3-[(diaminomethylideneamino)methyl]-5-(125I)iodobenzoyl]amino]pentylamino]-4-oxobutanoyl]amino]pentylcarbamoylamino]pentanoic acid;(2S)-2-[5-[[4-[5-[[3-[(diaminomethylideneamino)methyl]-5-(131I)iodobenzoyl]amino]pentylamino]-4-oxobutanoyl]amino]pentylcarbamoylamino]pentanoic acid;(2S)-2-[5-[[4-[5-[(5-(131I)iodopyridine-3-carbonyl)amino]pentylamino]-4-oxobutanoyl]amino]pentylcarbamoylamino]pentanoic acid;methane
CID 176525304
2-[[1-carboxy-5-[(6-methylpyridine-3-carbonyl)amino]pentyl]carbamoylamino]pentanedioic acid
CID 90695533

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[5-[[4-oxo-4-[5-[(5-tributylstannylpyridine-3-carbonyl)amino]pentylamino]butanoyl]amino]pentylcarbamoylamino]pentanedioic acid?
The IUPAC name of (2R)-2-[5-[[4-oxo-4-[5-[(5-tributylstannylpyridine-3-carbonyl)amino]pentylamino]butanoyl]amino]pentylcarbamoylamino]pentanedioic acid (CID 154599866) is (2R)-2-[5-[[4-oxo-4-[5-[(5-tributylstannylpyridine-3-carbonyl)amino]pentylamino]butanoyl]amino]pentylcarbamoylamino]pentanedioic acid.
What is the SMILES notation for (2R)-2-[5-[[4-oxo-4-[5-[(5-tributylstannylpyridine-3-carbonyl)amino]pentylamino]butanoyl]amino]pentylcarbamoylamino]pentanedioic acid?
The canonical SMILES for (2R)-2-[5-[[4-oxo-4-[5-[(5-tributylstannylpyridine-3-carbonyl)amino]pentylamino]butanoyl]amino]pentylcarbamoylamino]pentanedioic acid is CCCC[Sn](CCCC)(CCCC)c1cncc(C(=O)NCCCCCNC(=O)CCC(=O)NCCCCCNC(=O)N[C@H](CCC(=O)O)C(=O)O)c1.
What is the InChIKey of (2R)-2-[5-[[4-oxo-4-[5-[(5-tributylstannylpyridine-3-carbonyl)amino]pentylamino]butanoyl]amino]pentylcarbamoylamino]pentanedioic acid?
The InChIKey is KWNVFHKXMXYZSJ-YFDXKITBSA-N. The full InChI is InChI=1S/C26H39N6O8.3C4H9.Sn/c33-21(28-14-3-1-5-16-30-24(37)19-8-7-13-27-18-19)10-11-22(34)29-15-4-2-6-17-31-26(40)32-20(25(38)39)9-12-23(35)36;3*1-3-4-2;/h8,13,18,20H,1-6,9-12,14-17H2,(H,28,33)(H,29,34)(H,30,37)(H,35,36)(H,38,39)(H2,31,32,40);3*1,3-4H2,2H3;/t20-;;;;/m1..../s1.
What are the key properties of (2R)-2-[5-[[4-oxo-4-[5-[(5-tributylstannylpyridine-3-carbonyl)amino]pentylamino]butanoyl]amino]pentylcarbamoylamino]pentanedioic acid?
(2R)-2-[5-[[4-oxo-4-[5-[(5-tributylstannylpyridine-3-carbonyl)amino]pentylamino]butanoyl]amino]pentylcarbamoylamino]pentanedioic acid has a molecular weight of 853.69 g/mol, XLogP of 4.84, 31 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[5-[[4-oxo-4-[5-[(5-tributylstannylpyridine-3-carbonyl)amino]pentylamino]butanoyl]amino]pentylcarbamoylamino]pentanedioic acid is sourced from PubChem (CID 154599866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).