2-[[1-[[(3S)-1-[[(Z)-[(2R)-2-(2,4-dioxopyrimidin-1-yl)-2H-furan-5-ylidene]methyl]amino]-3-[[(2S)-2-(1-hydroxyethylamino)-3-(3-hydroxyphenyl)propanoyl]-methylamino]-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid

C42H51N9O11S — CID 163113780

About 2-[[1-[[(3S)-1-[[(Z)-[(2R)-2-(2,4-dioxopyrimidin-1-yl)-2H-furan-5-ylidene]methyl]amino]-3-[[(2S)-2-(1-hydroxyethylamino)-3-(3-hydroxyphenyl)propanoyl]-methylamino]-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid

2-[[1-[[(3S)-1-[[(Z)-[(2R)-2-(2,4-dioxopyrimidin-1-yl)-2H-furan-5-ylidene]methyl]amino]-3-[[(2S)-2-(1-hydroxyethylamino)-3-(3-hydroxyphenyl)propanoyl]-methylamino]-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 163113780) has the molecular formula C42H51N9O11S and a molecular weight of 889.99 g/mol. Its IUPAC name is 2-[[1-[[(3S)-1-[[(Z)-[(2R)-2-(2,4-dioxopyrimidin-1-yl)-2H-furan-5-ylidene]methyl]amino]-3-[[(2S)-2-(1-hydroxyethylamino)-3-(3-hydroxyphenyl)propanoyl]-methylamino]-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[1-[[(3S)-1-[[(Z)-[(2R)-2-(2,4-dioxopyrimidin-1-yl)-2H-furan-5-ylidene]methyl]amino]-3-[[(2S)-2-(1-hydroxyethylamino)-3-(3-hydroxyphenyl)propanoyl]-methylamino]-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid
• PubChem CID: 163113780
• Molecular Formula: C42H51N9O11S
• Molecular Weight: 889.99 g/mol
• Exact Mass: 889.34
• IUPAC Name: 2-[[1-[[(3S)-1-[[(Z)-[(2R)-2-(2,4-dioxopyrimidin-1-yl)-2H-furan-5-ylidene]methyl]amino]-3-[[(2S)-2-(1-hydroxyethylamino)-3-(3-hydroxyphenyl)propanoyl]-methylamino]-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid
• SMILES: CSCCC(NC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O)C(=O)NC(C(=O)N/C=C1/C=C[C@H](n2ccc(=O)[nH]c2=O)O1)[C@H](C)N(C)C(=O)[C@H](Cc1cccc(O)c1)NC(C)O
• InChI: InChI=1S/C42H51N9O11S/c1-23(50(3)39(57)32(45-24(2)52)19-25-8-7-9-27(53)18-25)36(38(56)44-22-28-12-13-35(62-28)51-16-14-34(54)48-42(51)61)49-37(55)31(15-17-63-4)46-41(60)47-33(40(58)59)20-26-21-43-30-11-6-5-10-29(26)30/h5-14,16,18,21-24,31-33,35-36,43,45,52-53H,15,17,19-20H2,1-4H3,(H,44,56)(H,49,55)(H,58,59)(H2,46,47,60)(H,48,54,61)/b28-22-/t23-,24?,31?,32-,33?,35+,36?/m0/s1
• InChIKey: TVWBHMXTVGVSDZ-HPJOJOTASA-N
• XLogP: 0.75
• TPSA: 289.31 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	889.99
LogP ≤ 5	0.75
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[[(3S)-1-[[(Z)-[(2R)-2-(2,4-dioxopyrimidin-1-yl)-2H-furan-5-ylidene]methyl]amino]-3-[[(2S)-2-(1-hydroxyethylamino)-3-(3-hydroxyphenyl)propanoyl]-methylamino]-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid?

The IUPAC name of 2-[[1-[[(3S)-1-[[(Z)-[(2R)-2-(2,4-dioxopyrimidin-1-yl)-2H-furan-5-ylidene]methyl]amino]-3-[[(2S)-2-(1-hydroxyethylamino)-3-(3-hydroxyphenyl)propanoyl]-methylamino]-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid (CID 163113780) is 2-[[1-[[(3S)-1-[[(Z)-[(2R)-2-(2,4-dioxopyrimidin-1-yl)-2H-furan-5-ylidene]methyl]amino]-3-[[(2S)-2-(1-hydroxyethylamino)-3-(3-hydroxyphenyl)propanoyl]-methylamino]-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid.

What is the SMILES notation for 2-[[1-[[(3S)-1-[[(Z)-[(2R)-2-(2,4-dioxopyrimidin-1-yl)-2H-furan-5-ylidene]methyl]amino]-3-[[(2S)-2-(1-hydroxyethylamino)-3-(3-hydroxyphenyl)propanoyl]-methylamino]-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid?

The canonical SMILES for 2-[[1-[[(3S)-1-[[(Z)-[(2R)-2-(2,4-dioxopyrimidin-1-yl)-2H-furan-5-ylidene]methyl]amino]-3-[[(2S)-2-(1-hydroxyethylamino)-3-(3-hydroxyphenyl)propanoyl]-methylamino]-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid is CSCCC(NC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O)C(=O)NC(C(=O)N/C=C1/C=C[C@H](n2ccc(=O)[nH]c2=O)O1)[C@H](C)N(C)C(=O)[C@H](Cc1cccc(O)c1)NC(C)O.

What is the InChIKey of 2-[[1-[[(3S)-1-[[(Z)-[(2R)-2-(2,4-dioxopyrimidin-1-yl)-2H-furan-5-ylidene]methyl]amino]-3-[[(2S)-2-(1-hydroxyethylamino)-3-(3-hydroxyphenyl)propanoyl]-methylamino]-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid?

The InChIKey is TVWBHMXTVGVSDZ-HPJOJOTASA-N. The full InChI is InChI=1S/C42H51N9O11S/c1-23(50(3)39(57)32(45-24(2)52)19-25-8-7-9-27(53)18-25)36(38(56)44-22-28-12-13-35(62-28)51-16-14-34(54)48-42(51)61)49-37(55)31(15-17-63-4)46-41(60)47-33(40(58)59)20-26-21-43-30-11-6-5-10-29(26)30/h5-14,16,18,21-24,31-33,35-36,43,45,52-53H,15,17,19-20H2,1-4H3,(H,44,56)(H,49,55)(H,58,59)(H2,46,47,60)(H,48,54,61)/b28-22-/t23-,24?,31?,32-,33?,35+,36?/m0/s1.

What are the key properties of 2-[[1-[[(3S)-1-[[(Z)-[(2R)-2-(2,4-dioxopyrimidin-1-yl)-2H-furan-5-ylidene]methyl]amino]-3-[[(2S)-2-(1-hydroxyethylamino)-3-(3-hydroxyphenyl)propanoyl]-methylamino]-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid?

2-[[1-[[(3S)-1-[[(Z)-[(2R)-2-(2,4-dioxopyrimidin-1-yl)-2H-furan-5-ylidene]methyl]amino]-3-[[(2S)-2-(1-hydroxyethylamino)-3-(3-hydroxyphenyl)propanoyl]-methylamino]-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 889.99 g/mol, XLogP of 0.75, 20 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[[(3S)-1-[[(Z)-[(2R)-2-(2,4-dioxopyrimidin-1-yl)-2H-furan-5-ylidene]methyl]amino]-3-[[(2S)-2-(1-hydroxyethylamino)-3-(3-hydroxyphenyl)propanoyl]-methylamino]-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 163113780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).