2-[[2-[1-[6-[[2-amino-3-[[3-carboxy-1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-6-oxohexyl]-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-carboxyethyl]carbamoylamino]pentanedioic acid

C29H43N7O16S2 — CID 90695792

IUPAC2-[[2-[1-[6-[[2-amino-3-[[3-carboxy-1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-6-oxohexyl]-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-carboxyethyl]carbamoylamino]pentanedioic acid
SMILESNC(CNC(=O)CCCCCn1c(O)cc(SCC(NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)c1O)C(=O)NC(CC(=O)O)C(=O)NC(CS)C(=O)O
InChIInChI=1S/C29H43N7O16S2/c30-13(23(43)32-15(8-22(41)42)24(44)33-16(11-53)27(48)49)10-31-19(37)4-2-1-3-7-36-20(38)9-18(25(36)45)54-12-17(28(50)51)35-29(52)34-14(26(46)47)5-6-21(39)40/h9,13-17,38,45,53H,1-8,10-12,30H2,(H,31,37)(H,32,43)(H,33,44)(H,39,40)(H,41,42)(H,46,47)(H,48,49)(H,50,51)(H2,34,35,52)
InChIKeyVXSDVGKIRKOIRB-UHFFFAOYSA-N
MW809.83 g/mol
LogP-2.48
Rot. Bonds26

About 2-[[2-[1-[6-[[2-amino-3-[[3-carboxy-1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-6-oxohexyl]-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-carboxyethyl]carbamoylamino]pentanedioic acid

2-[[2-[1-[6-[[2-amino-3-[[3-carboxy-1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-6-oxohexyl]-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-carboxyethyl]carbamoylamino]pentanedioic acid (PubChem CID 90695792) has the molecular formula C29H43N7O16S2 and a molecular weight of 809.83 g/mol. Its IUPAC name is 2-[[2-[1-[6-[[2-amino-3-[[3-carboxy-1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-6-oxohexyl]-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-carboxyethyl]carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name2-[[2-[1-[6-[[2-amino-3-[[3-carboxy-1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-6-oxohexyl]-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-carboxyethyl]carbamoylamino]pentanedioic acid
PubChem CID90695792
Molecular FormulaC29H43N7O16S2
Molecular Weight809.83 g/mol
Exact Mass809.22
IUPAC Name2-[[2-[1-[6-[[2-amino-3-[[3-carboxy-1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-6-oxohexyl]-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-carboxyethyl]carbamoylamino]pentanedioic acid
SMILESNC(CNC(=O)CCCCCn1c(O)cc(SCC(NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)c1O)C(=O)NC(CC(=O)O)C(=O)NC(CS)C(=O)O
InChIInChI=1S/C29H43N7O16S2/c30-13(23(43)32-15(8-22(41)42)24(44)33-16(11-53)27(48)49)10-31-19(37)4-2-1-3-7-36-20(38)9-18(25(36)45)54-12-17(28(50)51)35-29(52)34-14(26(46)47)5-6-21(39)40/h9,13-17,38,45,53H,1-8,10-12,30H2,(H,31,37)(H,32,43)(H,33,44)(H,39,40)(H,41,42)(H,46,47)(H,48,49)(H,50,51)(H2,34,35,52)
InChIKeyVXSDVGKIRKOIRB-UHFFFAOYSA-N
XLogP-2.48
TPSA386.34 Ų
H-Bond Donors14
H-Bond Acceptors15
Rotatable Bonds26
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500809.83
LogP ≤ 5-2.48
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-[[2-[1-[6-[[2-amino-3-[[3-carboxy-1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-6-oxohexyl]-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-carboxyethyl]carbamoylamino]pentanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[1-[6-[[2-amino-3-[[3-carboxy-1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-6-oxohexyl]-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-carboxyethyl]carbamoylamino]pentanedioic acid?
The IUPAC name of 2-[[2-[1-[6-[[2-amino-3-[[3-carboxy-1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-6-oxohexyl]-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-carboxyethyl]carbamoylamino]pentanedioic acid (CID 90695792) is 2-[[2-[1-[6-[[2-amino-3-[[3-carboxy-1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-6-oxohexyl]-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-carboxyethyl]carbamoylamino]pentanedioic acid.
What is the SMILES notation for 2-[[2-[1-[6-[[2-amino-3-[[3-carboxy-1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-6-oxohexyl]-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-carboxyethyl]carbamoylamino]pentanedioic acid?
The canonical SMILES for 2-[[2-[1-[6-[[2-amino-3-[[3-carboxy-1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-6-oxohexyl]-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-carboxyethyl]carbamoylamino]pentanedioic acid is NC(CNC(=O)CCCCCn1c(O)cc(SCC(NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)c1O)C(=O)NC(CC(=O)O)C(=O)NC(CS)C(=O)O.
What is the InChIKey of 2-[[2-[1-[6-[[2-amino-3-[[3-carboxy-1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-6-oxohexyl]-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-carboxyethyl]carbamoylamino]pentanedioic acid?
The InChIKey is VXSDVGKIRKOIRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43N7O16S2/c30-13(23(43)32-15(8-22(41)42)24(44)33-16(11-53)27(48)49)10-31-19(37)4-2-1-3-7-36-20(38)9-18(25(36)45)54-12-17(28(50)51)35-29(52)34-14(26(46)47)5-6-21(39)40/h9,13-17,38,45,53H,1-8,10-12,30H2,(H,31,37)(H,32,43)(H,33,44)(H,39,40)(H,41,42)(H,46,47)(H,48,49)(H,50,51)(H2,34,35,52).
What are the key properties of 2-[[2-[1-[6-[[2-amino-3-[[3-carboxy-1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-6-oxohexyl]-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-carboxyethyl]carbamoylamino]pentanedioic acid?
2-[[2-[1-[6-[[2-amino-3-[[3-carboxy-1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-6-oxohexyl]-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-carboxyethyl]carbamoylamino]pentanedioic acid has a molecular weight of 809.83 g/mol, XLogP of -2.48, 26 rotatable bonds, 14 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[1-[6-[[2-amino-3-[[3-carboxy-1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-6-oxohexyl]-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-carboxyethyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 90695792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).