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

C40H47N9O10S — CID 163116329

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

2-[[1-[[3-[[2-amino-3-(3-hydroxyphenyl)propanoyl]-methylamino]-1-[[2-(2,4-dioxopyrimidin-1-yl)-2H-furan-5-ylidene]methylamino]-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 163116329) has the molecular formula C40H47N9O10S and a molecular weight of 845.94 g/mol. Its IUPAC name is 2-[[1-[[3-[[2-amino-3-(3-hydroxyphenyl)propanoyl]-methylamino]-1-[[2-(2,4-dioxopyrimidin-1-yl)-2H-furan-5-ylidene]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-[[3-[[2-amino-3-(3-hydroxyphenyl)propanoyl]-methylamino]-1-[[2-(2,4-dioxopyrimidin-1-yl)-2H-furan-5-ylidene]methylamino]-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid
• PubChem CID: 163116329
• Molecular Formula: C40H47N9O10S
• Molecular Weight: 845.94 g/mol
• Exact Mass: 845.32
• IUPAC Name: 2-[[1-[[3-[[2-amino-3-(3-hydroxyphenyl)propanoyl]-methylamino]-1-[[2-(2,4-dioxopyrimidin-1-yl)-2H-furan-5-ylidene]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)NC=C1C=CC(n2ccc(=O)[nH]c2=O)O1)C(C)N(C)C(=O)C(N)Cc1cccc(O)c1
• InChI: InChI=1S/C40H47N9O10S/c1-22(48(2)37(54)28(41)18-23-7-6-8-25(50)17-23)34(36(53)43-21-26-11-12-33(59-26)49-15-13-32(51)46-40(49)58)47-35(52)30(14-16-60-3)44-39(57)45-31(38(55)56)19-24-20-42-29-10-5-4-9-27(24)29/h4-13,15,17,20-22,28,30-31,33-34,42,50H,14,16,18-19,41H2,1-3H3,(H,43,53)(H,47,52)(H,55,56)(H2,44,45,57)(H,46,51,58)
• InChIKey: ZRXNQQNTCPRVDL-UHFFFAOYSA-N
• XLogP: 0.78
• TPSA: 283.07 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	845.94
LogP ≤ 5	0.78
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[[3-[[2-amino-3-(3-hydroxyphenyl)propanoyl]-methylamino]-1-[[2-(2,4-dioxopyrimidin-1-yl)-2H-furan-5-ylidene]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-[[3-[[2-amino-3-(3-hydroxyphenyl)propanoyl]-methylamino]-1-[[2-(2,4-dioxopyrimidin-1-yl)-2H-furan-5-ylidene]methylamino]-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid (CID 163116329) is 2-[[1-[[3-[[2-amino-3-(3-hydroxyphenyl)propanoyl]-methylamino]-1-[[2-(2,4-dioxopyrimidin-1-yl)-2H-furan-5-ylidene]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-[[3-[[2-amino-3-(3-hydroxyphenyl)propanoyl]-methylamino]-1-[[2-(2,4-dioxopyrimidin-1-yl)-2H-furan-5-ylidene]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-[[3-[[2-amino-3-(3-hydroxyphenyl)propanoyl]-methylamino]-1-[[2-(2,4-dioxopyrimidin-1-yl)-2H-furan-5-ylidene]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)NC=C1C=CC(n2ccc(=O)[nH]c2=O)O1)C(C)N(C)C(=O)C(N)Cc1cccc(O)c1.

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

The InChIKey is ZRXNQQNTCPRVDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H47N9O10S/c1-22(48(2)37(54)28(41)18-23-7-6-8-25(50)17-23)34(36(53)43-21-26-11-12-33(59-26)49-15-13-32(51)46-40(49)58)47-35(52)30(14-16-60-3)44-39(57)45-31(38(55)56)19-24-20-42-29-10-5-4-9-27(24)29/h4-13,15,17,20-22,28,30-31,33-34,42,50H,14,16,18-19,41H2,1-3H3,(H,43,53)(H,47,52)(H,55,56)(H2,44,45,57)(H,46,51,58).

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

2-[[1-[[3-[[2-amino-3-(3-hydroxyphenyl)propanoyl]-methylamino]-1-[[2-(2,4-dioxopyrimidin-1-yl)-2H-furan-5-ylidene]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 845.94 g/mol, XLogP of 0.78, 18 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[[3-[[2-amino-3-(3-hydroxyphenyl)propanoyl]-methylamino]-1-[[2-(2,4-dioxopyrimidin-1-yl)-2H-furan-5-ylidene]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 163116329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).