2-[[1-[[3-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]-methylamino]-1-[[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methylamino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoylamino]-3-phenylpropanoic acid

C39H49N9O12 — CID 162905106

About 2-[[1-[[3-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]-methylamino]-1-[[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methylamino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoylamino]-3-phenylpropanoic acid

2-[[1-[[3-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]-methylamino]-1-[[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methylamino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoylamino]-3-phenylpropanoic acid (PubChem CID 162905106) has the molecular formula C39H49N9O12 and a molecular weight of 835.87 g/mol. Its IUPAC name is 2-[[1-[[3-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]-methylamino]-1-[[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methylamino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoylamino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[1-[[3-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]-methylamino]-1-[[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methylamino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoylamino]-3-phenylpropanoic acid
• PubChem CID: 162905106
• Molecular Formula: C39H49N9O12
• Molecular Weight: 835.87 g/mol
• Exact Mass: 835.35
• IUPAC Name: 2-[[1-[[3-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]-methylamino]-1-[[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methylamino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoylamino]-3-phenylpropanoic acid
• SMILES: CC(N)C(=O)NC(Cc1ccc(O)cc1)C(=O)N(C)C(C)C(NC(=O)C(C)NC(=O)NC(Cc1ccccc1)C(=O)O)C(=O)NC=C1CC(O)C(n2ccc(=O)[nH]c2=O)O1
• InChI: InChI=1S/C39H49N9O12/c1-20(40)32(52)43-27(16-24-10-12-25(49)13-11-24)35(55)47(4)22(3)31(34(54)41-19-26-18-29(50)36(60-26)48-15-14-30(51)45-39(48)59)46-33(53)21(2)42-38(58)44-28(37(56)57)17-23-8-6-5-7-9-23/h5-15,19-22,27-29,31,36,49-50H,16-18,40H2,1-4H3,(H,41,54)(H,43,52)(H,46,53)(H,56,57)(H2,42,44,58)(H,45,51,59)
• InChIKey: ATZNGBCQLANMML-UHFFFAOYSA-N
• XLogP: -1.73
• TPSA: 316.61 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	835.87
LogP ≤ 5	-1.73
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[[3-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]-methylamino]-1-[[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methylamino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoylamino]-3-phenylpropanoic acid?

The IUPAC name of 2-[[1-[[3-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]-methylamino]-1-[[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methylamino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoylamino]-3-phenylpropanoic acid (CID 162905106) is 2-[[1-[[3-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]-methylamino]-1-[[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methylamino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoylamino]-3-phenylpropanoic acid.

What is the SMILES notation for 2-[[1-[[3-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]-methylamino]-1-[[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methylamino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoylamino]-3-phenylpropanoic acid?

The canonical SMILES for 2-[[1-[[3-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]-methylamino]-1-[[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methylamino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoylamino]-3-phenylpropanoic acid is CC(N)C(=O)NC(Cc1ccc(O)cc1)C(=O)N(C)C(C)C(NC(=O)C(C)NC(=O)NC(Cc1ccccc1)C(=O)O)C(=O)NC=C1CC(O)C(n2ccc(=O)[nH]c2=O)O1.

What is the InChIKey of 2-[[1-[[3-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]-methylamino]-1-[[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methylamino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoylamino]-3-phenylpropanoic acid?

The InChIKey is ATZNGBCQLANMML-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H49N9O12/c1-20(40)32(52)43-27(16-24-10-12-25(49)13-11-24)35(55)47(4)22(3)31(34(54)41-19-26-18-29(50)36(60-26)48-15-14-30(51)45-39(48)59)46-33(53)21(2)42-38(58)44-28(37(56)57)17-23-8-6-5-7-9-23/h5-15,19-22,27-29,31,36,49-50H,16-18,40H2,1-4H3,(H,41,54)(H,43,52)(H,46,53)(H,56,57)(H2,42,44,58)(H,45,51,59).

What are the key properties of 2-[[1-[[3-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]-methylamino]-1-[[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methylamino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoylamino]-3-phenylpropanoic acid?

2-[[1-[[3-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]-methylamino]-1-[[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methylamino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoylamino]-3-phenylpropanoic acid has a molecular weight of 835.87 g/mol, XLogP of -1.73, 17 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[[3-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]-methylamino]-1-[[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methylamino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 162905106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).