(2S)-6-[3-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-2-[[(4R)-4-carboxy-4-[[(E,4S)-4-[[2-[[(2S)-3-(5-fluoro-1-methylindol-3-yl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]butanoyl]amino]hexanoic acid

C51H76FN9O13S — CID 167058641

About (2S)-6-[3-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-2-[[(4R)-4-carboxy-4-[[(E,4S)-4-[[2-[[(2S)-3-(5-fluoro-1-methylindol-3-yl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]butanoyl]amino]hexanoic acid

(2S)-6-[3-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-2-[[(4R)-4-carboxy-4-[[(E,4S)-4-[[2-[[(2S)-3-(5-fluoro-1-methylindol-3-yl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]butanoyl]amino]hexanoic acid (PubChem CID 167058641) has the molecular formula C51H76FN9O13S and a molecular weight of 1074.28 g/mol. Its IUPAC name is (2S)-6-[3-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-2-[[(4R)-4-carboxy-4-[[(E,4S)-4-[[2-[[(2S)-3-(5-fluoro-1-methylindol-3-yl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]butanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-6-[3-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-2-[[(4R)-4-carboxy-4-[[(E,4S)-4-[[2-[[(2S)-3-(5-fluoro-1-methylindol-3-yl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]butanoyl]amino]hexanoic acid
• PubChem CID: 167058641
• Molecular Formula: C51H76FN9O13S
• Molecular Weight: 1074.28 g/mol
• Exact Mass: 1073.53
• IUPAC Name: (2S)-6-[3-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-2-[[(4R)-4-carboxy-4-[[(E,4S)-4-[[2-[[(2S)-3-(5-fluoro-1-methylindol-3-yl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]butanoyl]amino]hexanoic acid
• SMILES: CN[C@H](C(=O)NC(C(=O)N(C)[C@H](/C=C(\C)C(=O)N[C@H](CCC(=O)N[C@@H](CCCCNC(=O)CCN1C(=O)CC(SC[C@H](N)C(=O)O)C1=O)C(=O)O)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1cn(C)c2ccc(F)cc12
• InChI: InChI=1S/C51H76FN9O13S/c1-27(2)36(60(11)46(68)42(50(4,5)6)58-44(66)41(54-9)51(7,8)31-25-59(10)35-17-15-29(52)23-30(31)35)22-28(3)43(65)57-34(49(73)74)16-18-39(63)56-33(48(71)72)14-12-13-20-55-38(62)19-21-61-40(64)24-37(45(61)67)75-26-32(53)47(69)70/h15,17,22-23,25,27,32-34,36-37,41-42,54H,12-14,16,18-21,24,26,53H2,1-11H3,(H,55,62)(H,56,63)(H,57,65)(H,58,66)(H,69,70)(H,71,72)(H,73,74)/b28-22+/t32-,33-,34+,36+,37?,41+,42?/m0/s1
• InChIKey: LCFHMHAKNZDNQR-GEKJQBEUSA-N
• XLogP: 2.01
• TPSA: 328.97 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 29
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1074.28
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-6-[3-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-2-[[(4R)-4-carboxy-4-[[(E,4S)-4-[[2-[[(2S)-3-(5-fluoro-1-methylindol-3-yl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]butanoyl]amino]hexanoic acid?

The IUPAC name of (2S)-6-[3-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-2-[[(4R)-4-carboxy-4-[[(E,4S)-4-[[2-[[(2S)-3-(5-fluoro-1-methylindol-3-yl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]butanoyl]amino]hexanoic acid (CID 167058641) is (2S)-6-[3-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-2-[[(4R)-4-carboxy-4-[[(E,4S)-4-[[2-[[(2S)-3-(5-fluoro-1-methylindol-3-yl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]butanoyl]amino]hexanoic acid.

What is the SMILES notation for (2S)-6-[3-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-2-[[(4R)-4-carboxy-4-[[(E,4S)-4-[[2-[[(2S)-3-(5-fluoro-1-methylindol-3-yl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]butanoyl]amino]hexanoic acid?

The canonical SMILES for (2S)-6-[3-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-2-[[(4R)-4-carboxy-4-[[(E,4S)-4-[[2-[[(2S)-3-(5-fluoro-1-methylindol-3-yl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]butanoyl]amino]hexanoic acid is CN[C@H](C(=O)NC(C(=O)N(C)[C@H](/C=C(\C)C(=O)N[C@H](CCC(=O)N[C@@H](CCCCNC(=O)CCN1C(=O)CC(SC[C@H](N)C(=O)O)C1=O)C(=O)O)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1cn(C)c2ccc(F)cc12.

What is the InChIKey of (2S)-6-[3-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-2-[[(4R)-4-carboxy-4-[[(E,4S)-4-[[2-[[(2S)-3-(5-fluoro-1-methylindol-3-yl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]butanoyl]amino]hexanoic acid?

The InChIKey is LCFHMHAKNZDNQR-GEKJQBEUSA-N. The full InChI is InChI=1S/C51H76FN9O13S/c1-27(2)36(60(11)46(68)42(50(4,5)6)58-44(66)41(54-9)51(7,8)31-25-59(10)35-17-15-29(52)23-30(31)35)22-28(3)43(65)57-34(49(73)74)16-18-39(63)56-33(48(71)72)14-12-13-20-55-38(62)19-21-61-40(64)24-37(45(61)67)75-26-32(53)47(69)70/h15,17,22-23,25,27,32-34,36-37,41-42,54H,12-14,16,18-21,24,26,53H2,1-11H3,(H,55,62)(H,56,63)(H,57,65)(H,58,66)(H,69,70)(H,71,72)(H,73,74)/b28-22+/t32-,33-,34+,36+,37?,41+,42?/m0/s1.

What are the key properties of (2S)-6-[3-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-2-[[(4R)-4-carboxy-4-[[(E,4S)-4-[[2-[[(2S)-3-(5-fluoro-1-methylindol-3-yl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]butanoyl]amino]hexanoic acid?

(2S)-6-[3-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-2-[[(4R)-4-carboxy-4-[[(E,4S)-4-[[2-[[(2S)-3-(5-fluoro-1-methylindol-3-yl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]butanoyl]amino]hexanoic acid has a molecular weight of 1074.28 g/mol, XLogP of 2.01, 29 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-[3-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-2-[[(4R)-4-carboxy-4-[[(E,4S)-4-[[2-[[(2S)-3-(5-fluoro-1-methylindol-3-yl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]butanoyl]amino]hexanoic acid is sourced from PubChem (CID 167058641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).