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

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 Name: 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
• Molecular Formula: C₂₉H₄₃N₇O₁₆S₂
• Molecular Weight: 809.83 g/mol
• Exact Mass: 809.22
• IUPAC Name: 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
• SMILES: 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
• InChI: 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)
• InChIKey: VXSDVGKIRKOIRB-UHFFFAOYSA-N
• XLogP: -2.48
• TPSA: 386.34 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 15
• Rotatable Bonds: 26
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	809.83
LogP ≤ 5	-2.48
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

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).

Sources

• PubChem CID 90695792 — identifiers, structure, computed properties (public domain)

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