(2S)-5-[[2-[2-[2-[3-(8a-methyl-6-oxo-1,2,3,4-tetrahydronaphthalen-2-yl)-2-(3-fluoro-2-hydroxypropyl)-1-hydroxy-2,5-dimethylcyclopentyl]-2-oxoethoxy]carbonyloxyethyldisulfanyl]-1-carboxyethyl]amino]-2-[[5-[methyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]thiophene-2-carbonyl]amino]-5-oxopentanoic acid

C50H62FN5O14S3 — CID 168988094

About (2S)-5-[[2-[2-[2-[3-(8a-methyl-6-oxo-1,2,3,4-tetrahydronaphthalen-2-yl)-2-(3-fluoro-2-hydroxypropyl)-1-hydroxy-2,5-dimethylcyclopentyl]-2-oxoethoxy]carbonyloxyethyldisulfanyl]-1-carboxyethyl]amino]-2-[[5-[methyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]thiophene-2-carbonyl]amino]-5-oxopentanoic acid

(2S)-5-[[2-[2-[2-[3-(8a-methyl-6-oxo-1,2,3,4-tetrahydronaphthalen-2-yl)-2-(3-fluoro-2-hydroxypropyl)-1-hydroxy-2,5-dimethylcyclopentyl]-2-oxoethoxy]carbonyloxyethyldisulfanyl]-1-carboxyethyl]amino]-2-[[5-[methyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]thiophene-2-carbonyl]amino]-5-oxopentanoic acid (PubChem CID 168988094) has the molecular formula C50H62FN5O14S3 and a molecular weight of 1072.27 g/mol. Its IUPAC name is (2S)-5-[[2-[2-[2-[3-(8a-methyl-6-oxo-1,2,3,4-tetrahydronaphthalen-2-yl)-2-(3-fluoro-2-hydroxypropyl)-1-hydroxy-2,5-dimethylcyclopentyl]-2-oxoethoxy]carbonyloxyethyldisulfanyl]-1-carboxyethyl]amino]-2-[[5-[methyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]thiophene-2-carbonyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-5-[[2-[2-[2-[3-(8a-methyl-6-oxo-1,2,3,4-tetrahydronaphthalen-2-yl)-2-(3-fluoro-2-hydroxypropyl)-1-hydroxy-2,5-dimethylcyclopentyl]-2-oxoethoxy]carbonyloxyethyldisulfanyl]-1-carboxyethyl]amino]-2-[[5-[methyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]thiophene-2-carbonyl]amino]-5-oxopentanoic acid
• PubChem CID: 168988094
• Molecular Formula: C50H62FN5O14S3
• Molecular Weight: 1072.27 g/mol
• Exact Mass: 1071.34
• IUPAC Name: (2S)-5-[[2-[2-[2-[3-(8a-methyl-6-oxo-1,2,3,4-tetrahydronaphthalen-2-yl)-2-(3-fluoro-2-hydroxypropyl)-1-hydroxy-2,5-dimethylcyclopentyl]-2-oxoethoxy]carbonyloxyethyldisulfanyl]-1-carboxyethyl]amino]-2-[[5-[methyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]thiophene-2-carbonyl]amino]-5-oxopentanoic acid
• SMILES: Cc1nc2ccc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)NC(CSSCCOC(=O)OCC(=O)C4(O)C(C)CC(C5CCC6=CC(=O)C=CC6(C)C5)C4(C)CC(O)CF)C(=O)O)C(=O)O)s3)cc2c(=O)[nH]1
• InChI: InChI=1S/C50H62FN5O14S3/c1-27-18-35(30-7-8-31-20-32(57)14-15-48(31,3)21-30)49(4,22-33(58)23-51)50(27,68)40(59)25-70-47(67)69-16-17-71-72-26-38(46(65)66)54-41(60)12-10-37(45(63)64)55-44(62)39-11-13-42(73-39)56(5)24-29-6-9-36-34(19-29)43(61)53-28(2)52-36/h6,9,11,13-15,19-20,27,30,33,35,37-38,58,68H,7-8,10,12,16-18,21-26H2,1-5H3,(H,54,60)(H,55,62)(H,63,64)(H,65,66)(H,52,53,61)/t27?,30?,33?,35?,37-,38?,48?,49?,50?/m0/s1
• InChIKey: QWEGXHBISFENSU-SJDKDORKSA-N
• XLogP: 5.55
• TPSA: 291.92 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 24
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1072.27
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-5-[[2-[2-[2-[3-(8a-methyl-6-oxo-1,2,3,4-tetrahydronaphthalen-2-yl)-2-(3-fluoro-2-hydroxypropyl)-1-hydroxy-2,5-dimethylcyclopentyl]-2-oxoethoxy]carbonyloxyethyldisulfanyl]-1-carboxyethyl]amino]-2-[[5-[methyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]thiophene-2-carbonyl]amino]-5-oxopentanoic acid?

The IUPAC name of (2S)-5-[[2-[2-[2-[3-(8a-methyl-6-oxo-1,2,3,4-tetrahydronaphthalen-2-yl)-2-(3-fluoro-2-hydroxypropyl)-1-hydroxy-2,5-dimethylcyclopentyl]-2-oxoethoxy]carbonyloxyethyldisulfanyl]-1-carboxyethyl]amino]-2-[[5-[methyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]thiophene-2-carbonyl]amino]-5-oxopentanoic acid (CID 168988094) is (2S)-5-[[2-[2-[2-[3-(8a-methyl-6-oxo-1,2,3,4-tetrahydronaphthalen-2-yl)-2-(3-fluoro-2-hydroxypropyl)-1-hydroxy-2,5-dimethylcyclopentyl]-2-oxoethoxy]carbonyloxyethyldisulfanyl]-1-carboxyethyl]amino]-2-[[5-[methyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]thiophene-2-carbonyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (2S)-5-[[2-[2-[2-[3-(8a-methyl-6-oxo-1,2,3,4-tetrahydronaphthalen-2-yl)-2-(3-fluoro-2-hydroxypropyl)-1-hydroxy-2,5-dimethylcyclopentyl]-2-oxoethoxy]carbonyloxyethyldisulfanyl]-1-carboxyethyl]amino]-2-[[5-[methyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]thiophene-2-carbonyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (2S)-5-[[2-[2-[2-[3-(8a-methyl-6-oxo-1,2,3,4-tetrahydronaphthalen-2-yl)-2-(3-fluoro-2-hydroxypropyl)-1-hydroxy-2,5-dimethylcyclopentyl]-2-oxoethoxy]carbonyloxyethyldisulfanyl]-1-carboxyethyl]amino]-2-[[5-[methyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]thiophene-2-carbonyl]amino]-5-oxopentanoic acid is Cc1nc2ccc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)NC(CSSCCOC(=O)OCC(=O)C4(O)C(C)CC(C5CCC6=CC(=O)C=CC6(C)C5)C4(C)CC(O)CF)C(=O)O)C(=O)O)s3)cc2c(=O)[nH]1.

What is the InChIKey of (2S)-5-[[2-[2-[2-[3-(8a-methyl-6-oxo-1,2,3,4-tetrahydronaphthalen-2-yl)-2-(3-fluoro-2-hydroxypropyl)-1-hydroxy-2,5-dimethylcyclopentyl]-2-oxoethoxy]carbonyloxyethyldisulfanyl]-1-carboxyethyl]amino]-2-[[5-[methyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]thiophene-2-carbonyl]amino]-5-oxopentanoic acid?

The InChIKey is QWEGXHBISFENSU-SJDKDORKSA-N. The full InChI is InChI=1S/C50H62FN5O14S3/c1-27-18-35(30-7-8-31-20-32(57)14-15-48(31,3)21-30)49(4,22-33(58)23-51)50(27,68)40(59)25-70-47(67)69-16-17-71-72-26-38(46(65)66)54-41(60)12-10-37(45(63)64)55-44(62)39-11-13-42(73-39)56(5)24-29-6-9-36-34(19-29)43(61)53-28(2)52-36/h6,9,11,13-15,19-20,27,30,33,35,37-38,58,68H,7-8,10,12,16-18,21-26H2,1-5H3,(H,54,60)(H,55,62)(H,63,64)(H,65,66)(H,52,53,61)/t27?,30?,33?,35?,37-,38?,48?,49?,50?/m0/s1.

What are the key properties of (2S)-5-[[2-[2-[2-[3-(8a-methyl-6-oxo-1,2,3,4-tetrahydronaphthalen-2-yl)-2-(3-fluoro-2-hydroxypropyl)-1-hydroxy-2,5-dimethylcyclopentyl]-2-oxoethoxy]carbonyloxyethyldisulfanyl]-1-carboxyethyl]amino]-2-[[5-[methyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]thiophene-2-carbonyl]amino]-5-oxopentanoic acid?

(2S)-5-[[2-[2-[2-[3-(8a-methyl-6-oxo-1,2,3,4-tetrahydronaphthalen-2-yl)-2-(3-fluoro-2-hydroxypropyl)-1-hydroxy-2,5-dimethylcyclopentyl]-2-oxoethoxy]carbonyloxyethyldisulfanyl]-1-carboxyethyl]amino]-2-[[5-[methyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]thiophene-2-carbonyl]amino]-5-oxopentanoic acid has a molecular weight of 1072.27 g/mol, XLogP of 5.55, 24 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-[[2-[2-[2-[3-(8a-methyl-6-oxo-1,2,3,4-tetrahydronaphthalen-2-yl)-2-(3-fluoro-2-hydroxypropyl)-1-hydroxy-2,5-dimethylcyclopentyl]-2-oxoethoxy]carbonyloxyethyldisulfanyl]-1-carboxyethyl]amino]-2-[[5-[methyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]thiophene-2-carbonyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 168988094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).