(2R)-2-[[2-[[4-[(3S,6R)-8-amino-3-methyl-5,8-dioxo-6-(pentanoylamino)octyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazole-4-carbonyl]amino]-3-sulfanylpropanoic acid;2-[[4-[(3S,6R)-8-amino-3-methyl-5,8-dioxo-6-(pentanoylamino)octyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazole-4-carboxylic acid;methane

C79H155N11O15S3 — CID 158401845

About (2R)-2-[[2-[[4-[(3S,6R)-8-amino-3-methyl-5,8-dioxo-6-(pentanoylamino)octyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazole-4-carbonyl]amino]-3-sulfanylpropanoic acid;2-[[4-[(3S,6R)-8-amino-3-methyl-5,8-dioxo-6-(pentanoylamino)octyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazole-4-carboxylic acid;methane

(2R)-2-[[2-[[4-[(3S,6R)-8-amino-3-methyl-5,8-dioxo-6-(pentanoylamino)octyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazole-4-carbonyl]amino]-3-sulfanylpropanoic acid;2-[[4-[(3S,6R)-8-amino-3-methyl-5,8-dioxo-6-(pentanoylamino)octyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazole-4-carboxylic acid;methane (PubChem CID 158401845) has the molecular formula C79H155N11O15S3 and a molecular weight of 1595.37 g/mol. Its IUPAC name is (2R)-2-[[2-[[4-[(3S,6R)-8-amino-3-methyl-5,8-dioxo-6-(pentanoylamino)octyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazole-4-carbonyl]amino]-3-sulfanylpropanoic acid;2-[[4-[(3S,6R)-8-amino-3-methyl-5,8-dioxo-6-(pentanoylamino)octyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazole-4-carboxylic acid;methane.

Molecular Properties

• Compound Name: (2R)-2-[[2-[[4-[(3S,6R)-8-amino-3-methyl-5,8-dioxo-6-(pentanoylamino)octyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazole-4-carbonyl]amino]-3-sulfanylpropanoic acid;2-[[4-[(3S,6R)-8-amino-3-methyl-5,8-dioxo-6-(pentanoylamino)octyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazole-4-carboxylic acid;methane
• PubChem CID: 158401845
• Molecular Formula: C79H155N11O15S3
• Molecular Weight: 1595.37 g/mol
• Exact Mass: 1594.09
• IUPAC Name: (2R)-2-[[2-[[4-[(3S,6R)-8-amino-3-methyl-5,8-dioxo-6-(pentanoylamino)octyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazole-4-carbonyl]amino]-3-sulfanylpropanoic acid;2-[[4-[(3S,6R)-8-amino-3-methyl-5,8-dioxo-6-(pentanoylamino)octyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazole-4-carboxylic acid;methane
• SMILES: C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CCCCC(=O)N[C@H](CC(N)=O)C(=O)C[C@@H](C)CCc1c2c(cc(=O)n1Cc1nc(C(=O)N[C@@H](CS)C(=O)O)cs1)C1(CC1)NC2=O.CCCCC(=O)N[C@H](CC(N)=O)C(=O)C[C@@H](C)CCc1c2c(cc(=O)n1Cc1nc(C(=O)O)cs1)C1(CC1)NC2=O
• InChI: InChI=1S/C31H40N6O8S2.C28H35N5O7S.20CH4/c1-3-4-5-24(40)33-18(12-23(32)39)22(38)10-16(2)6-7-21-27-17(31(8-9-31)36-29(27)43)11-26(41)37(21)13-25-34-20(15-47-25)28(42)35-19(14-46)30(44)45;1-3-4-5-22(36)30-17(12-21(29)35)20(34)10-15(2)6-7-19-25-16(28(8-9-28)32-26(25)38)11-24(37)33(19)13-23-31-18(14-41-23)27(39)40;;;;;;;;;;;;;;;;;;;;/h11,15-16,18-19,46H,3-10,12-14H2,1-2H3,(H2,32,39)(H,33,40)(H,35,42)(H,36,43)(H,44,45);11,14-15,17H,3-10,12-13H2,1-2H3,(H2,29,35)(H,30,36)(H,32,38)(H,39,40);20*1H4/t16-,18+,19-;15-,17+;;;;;;;;;;;;;;;;;;;;/m00..................../s1
• InChIKey: GYEUHQGZJVXEKZ-KLNMXTMRSA-N
• XLogP: 15.86
• TPSA: 410.20 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 20
• Rotatable Bonds: 33
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1595.37
LogP ≤ 5	15.86
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[[4-[(3S,6R)-8-amino-3-methyl-5,8-dioxo-6-(pentanoylamino)octyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazole-4-carbonyl]amino]-3-sulfanylpropanoic acid;2-[[4-[(3S,6R)-8-amino-3-methyl-5,8-dioxo-6-(pentanoylamino)octyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazole-4-carboxylic acid;methane?

The IUPAC name of (2R)-2-[[2-[[4-[(3S,6R)-8-amino-3-methyl-5,8-dioxo-6-(pentanoylamino)octyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazole-4-carbonyl]amino]-3-sulfanylpropanoic acid;2-[[4-[(3S,6R)-8-amino-3-methyl-5,8-dioxo-6-(pentanoylamino)octyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazole-4-carboxylic acid;methane (CID 158401845) is (2R)-2-[[2-[[4-[(3S,6R)-8-amino-3-methyl-5,8-dioxo-6-(pentanoylamino)octyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazole-4-carbonyl]amino]-3-sulfanylpropanoic acid;2-[[4-[(3S,6R)-8-amino-3-methyl-5,8-dioxo-6-(pentanoylamino)octyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazole-4-carboxylic acid;methane.

What is the SMILES notation for (2R)-2-[[2-[[4-[(3S,6R)-8-amino-3-methyl-5,8-dioxo-6-(pentanoylamino)octyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazole-4-carbonyl]amino]-3-sulfanylpropanoic acid;2-[[4-[(3S,6R)-8-amino-3-methyl-5,8-dioxo-6-(pentanoylamino)octyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazole-4-carboxylic acid;methane?

The canonical SMILES for (2R)-2-[[2-[[4-[(3S,6R)-8-amino-3-methyl-5,8-dioxo-6-(pentanoylamino)octyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazole-4-carbonyl]amino]-3-sulfanylpropanoic acid;2-[[4-[(3S,6R)-8-amino-3-methyl-5,8-dioxo-6-(pentanoylamino)octyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazole-4-carboxylic acid;methane is C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CCCCC(=O)N[C@H](CC(N)=O)C(=O)C[C@@H](C)CCc1c2c(cc(=O)n1Cc1nc(C(=O)N[C@@H](CS)C(=O)O)cs1)C1(CC1)NC2=O.CCCCC(=O)N[C@H](CC(N)=O)C(=O)C[C@@H](C)CCc1c2c(cc(=O)n1Cc1nc(C(=O)O)cs1)C1(CC1)NC2=O.

What is the InChIKey of (2R)-2-[[2-[[4-[(3S,6R)-8-amino-3-methyl-5,8-dioxo-6-(pentanoylamino)octyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazole-4-carbonyl]amino]-3-sulfanylpropanoic acid;2-[[4-[(3S,6R)-8-amino-3-methyl-5,8-dioxo-6-(pentanoylamino)octyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazole-4-carboxylic acid;methane?

The InChIKey is GYEUHQGZJVXEKZ-KLNMXTMRSA-N. The full InChI is InChI=1S/C31H40N6O8S2.C28H35N5O7S.20CH4/c1-3-4-5-24(40)33-18(12-23(32)39)22(38)10-16(2)6-7-21-27-17(31(8-9-31)36-29(27)43)11-26(41)37(21)13-25-34-20(15-47-25)28(42)35-19(14-46)30(44)45;1-3-4-5-22(36)30-17(12-21(29)35)20(34)10-15(2)6-7-19-25-16(28(8-9-28)32-26(25)38)11-24(37)33(19)13-23-31-18(14-41-23)27(39)40;;;;;;;;;;;;;;;;;;;;/h11,15-16,18-19,46H,3-10,12-14H2,1-2H3,(H2,32,39)(H,33,40)(H,35,42)(H,36,43)(H,44,45);11,14-15,17H,3-10,12-13H2,1-2H3,(H2,29,35)(H,30,36)(H,32,38)(H,39,40);20*1H4/t16-,18+,19-;15-,17+;;;;;;;;;;;;;;;;;;;;/m00..................../s1.

What are the key properties of (2R)-2-[[2-[[4-[(3S,6R)-8-amino-3-methyl-5,8-dioxo-6-(pentanoylamino)octyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazole-4-carbonyl]amino]-3-sulfanylpropanoic acid;2-[[4-[(3S,6R)-8-amino-3-methyl-5,8-dioxo-6-(pentanoylamino)octyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazole-4-carboxylic acid;methane?

(2R)-2-[[2-[[4-[(3S,6R)-8-amino-3-methyl-5,8-dioxo-6-(pentanoylamino)octyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazole-4-carbonyl]amino]-3-sulfanylpropanoic acid;2-[[4-[(3S,6R)-8-amino-3-methyl-5,8-dioxo-6-(pentanoylamino)octyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazole-4-carboxylic acid;methane has a molecular weight of 1595.37 g/mol, XLogP of 15.86, 33 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[2-[[4-[(3S,6R)-8-amino-3-methyl-5,8-dioxo-6-(pentanoylamino)octyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazole-4-carbonyl]amino]-3-sulfanylpropanoic acid;2-[[4-[(3S,6R)-8-amino-3-methyl-5,8-dioxo-6-(pentanoylamino)octyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazole-4-carboxylic acid;methane is sourced from PubChem (CID 158401845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).