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

C43H52N10O12S2 — CID 163115507

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

2-[[1-[[3-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(3-hydroxyphenyl)propanoyl]-methylamino]-1-[[2-(2,4-dioxopyrimidin-1-yl)-2H-furan-5-ylidene]methylamino]-1-oxobutan-2-yl]amino]-4-methylsulfinyl-1-oxobutan-2-yl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 163115507) has the molecular formula C43H52N10O12S2 and a molecular weight of 965.08 g/mol. Its IUPAC name is 2-[[1-[[3-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(3-hydroxyphenyl)propanoyl]-methylamino]-1-[[2-(2,4-dioxopyrimidin-1-yl)-2H-furan-5-ylidene]methylamino]-1-oxobutan-2-yl]amino]-4-methylsulfinyl-1-oxobutan-2-yl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[1-[[3-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(3-hydroxyphenyl)propanoyl]-methylamino]-1-[[2-(2,4-dioxopyrimidin-1-yl)-2H-furan-5-ylidene]methylamino]-1-oxobutan-2-yl]amino]-4-methylsulfinyl-1-oxobutan-2-yl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid
• PubChem CID: 163115507
• Molecular Formula: C43H52N10O12S2
• Molecular Weight: 965.08 g/mol
• Exact Mass: 964.32
• IUPAC Name: 2-[[1-[[3-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(3-hydroxyphenyl)propanoyl]-methylamino]-1-[[2-(2,4-dioxopyrimidin-1-yl)-2H-furan-5-ylidene]methylamino]-1-oxobutan-2-yl]amino]-4-methylsulfinyl-1-oxobutan-2-yl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid
• SMILES: CC(C(NC(=O)C(CCS(C)=O)NC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O)C(=O)NC=C1C=CC(n2ccc(=O)[nH]c2=O)O1)N(C)C(=O)C(Cc1cccc(O)c1)NC(=O)C(N)CS
• InChI: InChI=1S/C43H52N10O12S2/c1-23(52(2)40(59)32(47-37(56)29(44)22-66)18-24-7-6-8-26(54)17-24)36(39(58)46-21-27-11-12-35(65-27)53-15-13-34(55)50-43(53)63)51-38(57)31(14-16-67(3)64)48-42(62)49-33(41(60)61)19-25-20-45-30-10-5-4-9-28(25)30/h4-13,15,17,20-21,23,29,31-33,35-36,45,54,66H,14,16,18-19,22,44H2,1-3H3,(H,46,58)(H,47,56)(H,51,57)(H,60,61)(H2,48,49,62)(H,50,55,63)
• InChIKey: XUNHHKJVCHEADV-UHFFFAOYSA-N
• XLogP: -0.79
• TPSA: 329.24 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 14
• Rotatable Bonds: 21
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	965.08
LogP ≤ 5	-0.79
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[[1-[[3-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(3-hydroxyphenyl)propanoyl]-methylamino]-1-[[2-(2,4-dioxopyrimidin-1-yl)-2H-furan-5-ylidene]methylamino]-1-oxobutan-2-yl]amino]-4-methylsulfinyl-1-oxobutan-2-yl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid (CID 163115507) is 2-[[1-[[3-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(3-hydroxyphenyl)propanoyl]-methylamino]-1-[[2-(2,4-dioxopyrimidin-1-yl)-2H-furan-5-ylidene]methylamino]-1-oxobutan-2-yl]amino]-4-methylsulfinyl-1-oxobutan-2-yl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid.

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

The canonical SMILES for 2-[[1-[[3-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(3-hydroxyphenyl)propanoyl]-methylamino]-1-[[2-(2,4-dioxopyrimidin-1-yl)-2H-furan-5-ylidene]methylamino]-1-oxobutan-2-yl]amino]-4-methylsulfinyl-1-oxobutan-2-yl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid is CC(C(NC(=O)C(CCS(C)=O)NC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O)C(=O)NC=C1C=CC(n2ccc(=O)[nH]c2=O)O1)N(C)C(=O)C(Cc1cccc(O)c1)NC(=O)C(N)CS.

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

The InChIKey is XUNHHKJVCHEADV-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H52N10O12S2/c1-23(52(2)40(59)32(47-37(56)29(44)22-66)18-24-7-6-8-26(54)17-24)36(39(58)46-21-27-11-12-35(65-27)53-15-13-34(55)50-43(53)63)51-38(57)31(14-16-67(3)64)48-42(62)49-33(41(60)61)19-25-20-45-30-10-5-4-9-28(25)30/h4-13,15,17,20-21,23,29,31-33,35-36,45,54,66H,14,16,18-19,22,44H2,1-3H3,(H,46,58)(H,47,56)(H,51,57)(H,60,61)(H2,48,49,62)(H,50,55,63).

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

2-[[1-[[3-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(3-hydroxyphenyl)propanoyl]-methylamino]-1-[[2-(2,4-dioxopyrimidin-1-yl)-2H-furan-5-ylidene]methylamino]-1-oxobutan-2-yl]amino]-4-methylsulfinyl-1-oxobutan-2-yl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 965.08 g/mol, XLogP of -0.79, 21 rotatable bonds, 11 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[[3-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(3-hydroxyphenyl)propanoyl]-methylamino]-1-[[2-(2,4-dioxopyrimidin-1-yl)-2H-furan-5-ylidene]methylamino]-1-oxobutan-2-yl]amino]-4-methylsulfinyl-1-oxobutan-2-yl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 163115507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).