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

C43H53N9O13S — CID 57397323

About 2-[[1-[[1-[[(E)-[(4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]amino]-3-[[2-(ethoxycarbonylamino)-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-[[1-[[(E)-[(4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]amino]-3-[[2-(ethoxycarbonylamino)-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 57397323) has the molecular formula C43H53N9O13S and a molecular weight of 936.01 g/mol. Its IUPAC name is 2-[[1-[[1-[[(E)-[(4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]amino]-3-[[2-(ethoxycarbonylamino)-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-[[1-[[(E)-[(4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]amino]-3-[[2-(ethoxycarbonylamino)-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: 57397323
• Molecular Formula: C43H53N9O13S
• Molecular Weight: 936.01 g/mol
• Exact Mass: 935.35
• IUPAC Name: 2-[[1-[[1-[[(E)-[(4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]amino]-3-[[2-(ethoxycarbonylamino)-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: CCOC(=O)NC(Cc1cccc(O)c1)C(=O)N(C)C(C)C(NC(=O)C(CCSC)NC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O)C(=O)N/C=C1\C[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O1
• InChI: InChI=1S/C43H53N9O13S/c1-5-64-43(63)48-31(18-24-9-8-10-26(53)17-24)38(58)51(3)23(2)35(37(57)45-22-27-20-33(54)39(65-27)52-15-13-34(55)49-42(52)62)50-36(56)30(14-16-66-4)46-41(61)47-32(40(59)60)19-25-21-44-29-12-7-6-11-28(25)29/h6-13,15,17,21-23,30-33,35,39,44,53-54H,5,14,16,18-20H2,1-4H3,(H,45,57)(H,48,63)(H,50,56)(H,59,60)(H2,46,47,61)(H,49,55,62)/b27-22+/t23?,30?,31?,32?,33-,35?,39-/m1/s1
• InChIKey: YVUBUNRJCHWCDI-AMFJHNMHSA-N
• XLogP: 0.77
• TPSA: 315.61 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	936.01
LogP ≤ 5	0.77
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[[1-[[(E)-[(4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]amino]-3-[[2-(ethoxycarbonylamino)-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-[[1-[[(E)-[(4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]amino]-3-[[2-(ethoxycarbonylamino)-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 57397323) is 2-[[1-[[1-[[(E)-[(4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]amino]-3-[[2-(ethoxycarbonylamino)-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-[[1-[[(E)-[(4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]amino]-3-[[2-(ethoxycarbonylamino)-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-[[1-[[(E)-[(4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]amino]-3-[[2-(ethoxycarbonylamino)-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 CCOC(=O)NC(Cc1cccc(O)c1)C(=O)N(C)C(C)C(NC(=O)C(CCSC)NC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O)C(=O)N/C=C1\C[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O1.

What is the InChIKey of 2-[[1-[[1-[[(E)-[(4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]amino]-3-[[2-(ethoxycarbonylamino)-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 YVUBUNRJCHWCDI-AMFJHNMHSA-N. The full InChI is InChI=1S/C43H53N9O13S/c1-5-64-43(63)48-31(18-24-9-8-10-26(53)17-24)38(58)51(3)23(2)35(37(57)45-22-27-20-33(54)39(65-27)52-15-13-34(55)49-42(52)62)50-36(56)30(14-16-66-4)46-41(61)47-32(40(59)60)19-25-21-44-29-12-7-6-11-28(25)29/h6-13,15,17,21-23,30-33,35,39,44,53-54H,5,14,16,18-20H2,1-4H3,(H,45,57)(H,48,63)(H,50,56)(H,59,60)(H2,46,47,61)(H,49,55,62)/b27-22+/t23?,30?,31?,32?,33-,35?,39-/m1/s1.

What are the key properties of 2-[[1-[[1-[[(E)-[(4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]amino]-3-[[2-(ethoxycarbonylamino)-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-[[1-[[(E)-[(4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]amino]-3-[[2-(ethoxycarbonylamino)-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 936.01 g/mol, XLogP of 0.77, 20 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[[1-[[(E)-[(4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]amino]-3-[[2-(ethoxycarbonylamino)-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 57397323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).