(2S,8S)-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-9-[[3-carboxy-1-[methyl(1-methylsulfanylpropan-2-yl)amino]-1-oxopropan-2-yl]-methylamino]-8-(methylamino)-5,9-dioxononanoic acid

C26H43N5O12S — CID 165111506

IUPAC(2S,8S)-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-9-[[3-carboxy-1-[methyl(1-methylsulfanylpropan-2-yl)amino]-1-oxopropan-2-yl]-methylamino]-8-(methylamino)-5,9-dioxononanoic acid
SMILESCN[C@@H](CCC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)OC=O)C(=O)O)C(=O)N(C)C(CC(=O)O)C(=O)N(C)C(C)CSC
InChIInChI=1S/C26H43N5O12S/c1-15(13-44-5)30(3)24(39)19(12-22(36)37)31(4)23(38)17(27-2)8-6-16(33)7-9-18(25(40)41)28-26(42)29-20(43-14-32)10-11-21(34)35/h14-15,17-20,27H,6-13H2,1-5H3,(H,34,35)(H,36,37)(H,40,41)(H2,28,29,42)/t15?,17-,18-,19?,20+/m0/s1
InChIKeyVLTWVKFIEKZEFO-LOVNCYQGSA-N
MW649.72 g/mol
LogP-0.67
Rot. Bonds23

About (2S,8S)-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-9-[[3-carboxy-1-[methyl(1-methylsulfanylpropan-2-yl)amino]-1-oxopropan-2-yl]-methylamino]-8-(methylamino)-5,9-dioxononanoic acid

(2S,8S)-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-9-[[3-carboxy-1-[methyl(1-methylsulfanylpropan-2-yl)amino]-1-oxopropan-2-yl]-methylamino]-8-(methylamino)-5,9-dioxononanoic acid (PubChem CID 165111506) has the molecular formula C26H43N5O12S and a molecular weight of 649.72 g/mol. Its IUPAC name is (2S,8S)-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-9-[[3-carboxy-1-[methyl(1-methylsulfanylpropan-2-yl)amino]-1-oxopropan-2-yl]-methylamino]-8-(methylamino)-5,9-dioxononanoic acid.

Molecular Properties

Compound Name(2S,8S)-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-9-[[3-carboxy-1-[methyl(1-methylsulfanylpropan-2-yl)amino]-1-oxopropan-2-yl]-methylamino]-8-(methylamino)-5,9-dioxononanoic acid
PubChem CID165111506
Molecular FormulaC26H43N5O12S
Molecular Weight649.72 g/mol
Exact Mass649.26
IUPAC Name(2S,8S)-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-9-[[3-carboxy-1-[methyl(1-methylsulfanylpropan-2-yl)amino]-1-oxopropan-2-yl]-methylamino]-8-(methylamino)-5,9-dioxononanoic acid
SMILESCN[C@@H](CCC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)OC=O)C(=O)O)C(=O)N(C)C(CC(=O)O)C(=O)N(C)C(C)CSC
InChIInChI=1S/C26H43N5O12S/c1-15(13-44-5)30(3)24(39)19(12-22(36)37)31(4)23(38)17(27-2)8-6-16(33)7-9-18(25(40)41)28-26(42)29-20(43-14-32)10-11-21(34)35/h14-15,17-20,27H,6-13H2,1-5H3,(H,34,35)(H,36,37)(H,40,41)(H2,28,29,42)/t15?,17-,18-,19?,20+/m0/s1
InChIKeyVLTWVKFIEKZEFO-LOVNCYQGSA-N
XLogP-0.67
TPSA249.05 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds23
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500649.72
LogP ≤ 5-0.67
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (2S,8S)-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-9-[[3-carboxy-1-[methyl(1-methylsulfanylpropan-2-yl)amino]-1-oxopropan-2-yl]-methylamino]-8-(methylamino)-5,9-dioxononanoic 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)-2-[[(1R)-1-carboxy-2-(111C)methylsulfanylethyl]carbamoylamino]pentanedioic acid
CID 59768729
(2S)-10-[[(2S,5R)-6-[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-5-benzyl-3,6-dioxo-1-phenylhexan-2-yl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,10-dioxodecanoic acid;bis((2S)-10-[[(2S,5R)-5-benzyl-6-[[(2S)-3-[[3-carboxy-1-[(1-carboxy-2-methylsulfanylethenyl)-methylamino]-1-oxopropan-2-yl]-methylamino]-2-(methylamino)-3-oxopropyl]amino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,10-dioxodecanoic acid);bis(oxo(99Tc)technetium-99)
CID 162301536
4-formyloxy-4-(4-methylpentan-2-ylcarbamoylamino)butanoic acid
CID 118332391
(2S)-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-6-(2-ethoxyethylcarbamoylamino)hexanoic acid
CID 177124684
(2S)-2-(1-methylsulfanylbutan-2-ylcarbamoylamino)pentanedioic acid
CID 113495071
2-[(5-amino-1-formyloxypentyl)carbamoylamino]pentanoic acid
CID 135242549
2-[[(1S)-1-carboxy-3-methylsulfanylpropyl]carbamoylamino]pentanedioic acid
CID 88542904
(2S)-2-(propan-2-ylcarbamoylamino)pentanedioic acid
CID 61143700
(2S)-2-(1-carboxypentan-2-ylcarbamoylamino)pentanedioic acid
CID 134458676
(2S)-2-[[(1R)-1-formyloxy-3-(2H-tetrazol-5-yl)propyl]carbamoylamino]pentanoic acid
CID 90352267
2-[1-(dimethylamino)propan-2-ylcarbamoylamino]pentanedioic acid
CID 82950117
(2S)-2-[[(1R)-1-formyloxy-5-[4-(methoxymethyl)triazol-1-yl]pentyl]carbamoylamino]pentanedioic acid
CID 58078855

Frequently Asked Questions

What is the IUPAC name of (2S,8S)-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-9-[[3-carboxy-1-[methyl(1-methylsulfanylpropan-2-yl)amino]-1-oxopropan-2-yl]-methylamino]-8-(methylamino)-5,9-dioxononanoic acid?
The IUPAC name of (2S,8S)-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-9-[[3-carboxy-1-[methyl(1-methylsulfanylpropan-2-yl)amino]-1-oxopropan-2-yl]-methylamino]-8-(methylamino)-5,9-dioxononanoic acid (CID 165111506) is (2S,8S)-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-9-[[3-carboxy-1-[methyl(1-methylsulfanylpropan-2-yl)amino]-1-oxopropan-2-yl]-methylamino]-8-(methylamino)-5,9-dioxononanoic acid.
What is the SMILES notation for (2S,8S)-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-9-[[3-carboxy-1-[methyl(1-methylsulfanylpropan-2-yl)amino]-1-oxopropan-2-yl]-methylamino]-8-(methylamino)-5,9-dioxononanoic acid?
The canonical SMILES for (2S,8S)-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-9-[[3-carboxy-1-[methyl(1-methylsulfanylpropan-2-yl)amino]-1-oxopropan-2-yl]-methylamino]-8-(methylamino)-5,9-dioxononanoic acid is CN[C@@H](CCC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)OC=O)C(=O)O)C(=O)N(C)C(CC(=O)O)C(=O)N(C)C(C)CSC.
What is the InChIKey of (2S,8S)-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-9-[[3-carboxy-1-[methyl(1-methylsulfanylpropan-2-yl)amino]-1-oxopropan-2-yl]-methylamino]-8-(methylamino)-5,9-dioxononanoic acid?
The InChIKey is VLTWVKFIEKZEFO-LOVNCYQGSA-N. The full InChI is InChI=1S/C26H43N5O12S/c1-15(13-44-5)30(3)24(39)19(12-22(36)37)31(4)23(38)17(27-2)8-6-16(33)7-9-18(25(40)41)28-26(42)29-20(43-14-32)10-11-21(34)35/h14-15,17-20,27H,6-13H2,1-5H3,(H,34,35)(H,36,37)(H,40,41)(H2,28,29,42)/t15?,17-,18-,19?,20+/m0/s1.
What are the key properties of (2S,8S)-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-9-[[3-carboxy-1-[methyl(1-methylsulfanylpropan-2-yl)amino]-1-oxopropan-2-yl]-methylamino]-8-(methylamino)-5,9-dioxononanoic acid?
(2S,8S)-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-9-[[3-carboxy-1-[methyl(1-methylsulfanylpropan-2-yl)amino]-1-oxopropan-2-yl]-methylamino]-8-(methylamino)-5,9-dioxononanoic acid has a molecular weight of 649.72 g/mol, XLogP of -0.67, 23 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,8S)-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-9-[[3-carboxy-1-[methyl(1-methylsulfanylpropan-2-yl)amino]-1-oxopropan-2-yl]-methylamino]-8-(methylamino)-5,9-dioxononanoic acid is sourced from PubChem (CID 165111506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).