(2R)-2-[[2-[[4-[(3S)-3-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]butyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazole-4-carbonyl]amino]-3-sulfanylpropanoic acid

C39H57N7O8S2 — CID 121232613

About (2R)-2-[[2-[[4-[(3S)-3-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]butyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazole-4-carbonyl]amino]-3-sulfanylpropanoic acid

(2R)-2-[[2-[[4-[(3S)-3-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]butyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazole-4-carbonyl]amino]-3-sulfanylpropanoic acid (PubChem CID 121232613) has the molecular formula C39H57N7O8S2 and a molecular weight of 816.06 g/mol. Its IUPAC name is (2R)-2-[[2-[[4-[(3S)-3-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]butyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazole-4-carbonyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[2-[[4-[(3S)-3-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]butyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazole-4-carbonyl]amino]-3-sulfanylpropanoic acid
• PubChem CID: 121232613
• Molecular Formula: C39H57N7O8S2
• Molecular Weight: 816.06 g/mol
• Exact Mass: 815.37
• IUPAC Name: (2R)-2-[[2-[[4-[(3S)-3-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]butyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazole-4-carbonyl]amino]-3-sulfanylpropanoic acid
• SMILES: CCCCCCCCCCCCCC(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](C)CCc1c2c(cc(=O)n1Cc1nc(C(=O)N[C@@H](CS)C(=O)O)cs1)C1(CC1)NC2=O
• InChI: InChI=1S/C39H57N7O8S2/c1-3-4-5-6-7-8-9-10-11-12-13-14-31(48)42-26(20-30(40)47)35(50)41-24(2)15-16-29-34-25(39(17-18-39)45-37(34)52)19-33(49)46(29)21-32-43-28(23-56-32)36(51)44-27(22-55)38(53)54/h19,23-24,26-27,55H,3-18,20-22H2,1-2H3,(H2,40,47)(H,41,50)(H,42,48)(H,44,51)(H,45,52)(H,53,54)/t24-,26+,27-/m0/s1
• InChIKey: FXVLZFCCUDGRGZ-OIKPOIBNSA-N
• XLogP: 3.70
• TPSA: 231.68 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 26
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	816.06
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

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 (2R)-2-[[2-[[4-[(3S)-3-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]butyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazole-4-carbonyl]amino]-3-sulfanylpropanoic acid?

The IUPAC name of (2R)-2-[[2-[[4-[(3S)-3-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]butyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazole-4-carbonyl]amino]-3-sulfanylpropanoic acid (CID 121232613) is (2R)-2-[[2-[[4-[(3S)-3-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]butyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazole-4-carbonyl]amino]-3-sulfanylpropanoic acid.

What is the SMILES notation for (2R)-2-[[2-[[4-[(3S)-3-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]butyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazole-4-carbonyl]amino]-3-sulfanylpropanoic acid?

The canonical SMILES for (2R)-2-[[2-[[4-[(3S)-3-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]butyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazole-4-carbonyl]amino]-3-sulfanylpropanoic acid is CCCCCCCCCCCCCC(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](C)CCc1c2c(cc(=O)n1Cc1nc(C(=O)N[C@@H](CS)C(=O)O)cs1)C1(CC1)NC2=O.

What is the InChIKey of (2R)-2-[[2-[[4-[(3S)-3-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]butyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazole-4-carbonyl]amino]-3-sulfanylpropanoic acid?

The InChIKey is FXVLZFCCUDGRGZ-OIKPOIBNSA-N. The full InChI is InChI=1S/C39H57N7O8S2/c1-3-4-5-6-7-8-9-10-11-12-13-14-31(48)42-26(20-30(40)47)35(50)41-24(2)15-16-29-34-25(39(17-18-39)45-37(34)52)19-33(49)46(29)21-32-43-28(23-56-32)36(51)44-27(22-55)38(53)54/h19,23-24,26-27,55H,3-18,20-22H2,1-2H3,(H2,40,47)(H,41,50)(H,42,48)(H,44,51)(H,45,52)(H,53,54)/t24-,26+,27-/m0/s1.

What are the key properties of (2R)-2-[[2-[[4-[(3S)-3-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]butyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazole-4-carbonyl]amino]-3-sulfanylpropanoic acid?

(2R)-2-[[2-[[4-[(3S)-3-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]butyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazole-4-carbonyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 816.06 g/mol, XLogP of 3.70, 26 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[2-[[4-[(3S)-3-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]butyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazole-4-carbonyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 121232613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).