(2S)-2-[[(2S)-1-[[1-[[(Z)-[(4R,5R)-5-(2,4-dioxo-1,3-diazinan-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]amino]-3-[(7-hydroxy-1-methyl-1,2,3,4-tetrahydroisoquinoline-3-carbonyl)-methylamino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoylamino]-3-(3-hydroxyphenyl)propanoic acid

C39H50N8O12S — CID 171356559

About (2S)-2-[[(2S)-1-[[1-[[(Z)-[(4R,5R)-5-(2,4-dioxo-1,3-diazinan-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]amino]-3-[(7-hydroxy-1-methyl-1,2,3,4-tetrahydroisoquinoline-3-carbonyl)-methylamino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoylamino]-3-(3-hydroxyphenyl)propanoic acid

(2S)-2-[[(2S)-1-[[1-[[(Z)-[(4R,5R)-5-(2,4-dioxo-1,3-diazinan-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]amino]-3-[(7-hydroxy-1-methyl-1,2,3,4-tetrahydroisoquinoline-3-carbonyl)-methylamino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoylamino]-3-(3-hydroxyphenyl)propanoic acid (PubChem CID 171356559) has the molecular formula C39H50N8O12S and a molecular weight of 854.94 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-[[1-[[(Z)-[(4R,5R)-5-(2,4-dioxo-1,3-diazinan-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]amino]-3-[(7-hydroxy-1-methyl-1,2,3,4-tetrahydroisoquinoline-3-carbonyl)-methylamino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoylamino]-3-(3-hydroxyphenyl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-1-[[1-[[(Z)-[(4R,5R)-5-(2,4-dioxo-1,3-diazinan-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]amino]-3-[(7-hydroxy-1-methyl-1,2,3,4-tetrahydroisoquinoline-3-carbonyl)-methylamino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoylamino]-3-(3-hydroxyphenyl)propanoic acid
• PubChem CID: 171356559
• Molecular Formula: C39H50N8O12S
• Molecular Weight: 854.94 g/mol
• Exact Mass: 854.33
• IUPAC Name: (2S)-2-[[(2S)-1-[[1-[[(Z)-[(4R,5R)-5-(2,4-dioxo-1,3-diazinan-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]amino]-3-[(7-hydroxy-1-methyl-1,2,3,4-tetrahydroisoquinoline-3-carbonyl)-methylamino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoylamino]-3-(3-hydroxyphenyl)propanoic acid
• SMILES: CSCC[C@H](NC(=O)N[C@@H](Cc1cccc(O)c1)C(=O)O)C(=O)NC(CN(C)C(=O)C1Cc2ccc(O)cc2C(C)N1)C(=O)N/C=C1/C[C@@H](O)[C@H](N2CCC(=O)NC2=O)O1
• InChI: InChI=1S/C39H50N8O12S/c1-20-26-16-24(49)8-7-22(26)15-28(41-20)35(54)46(2)19-30(33(52)40-18-25-17-31(50)36(59-25)47-11-9-32(51)45-39(47)58)42-34(53)27(10-12-60-3)43-38(57)44-29(37(55)56)14-21-5-4-6-23(48)13-21/h4-8,13,16,18,20,27-31,36,41,48-50H,9-12,14-15,17,19H2,1-3H3,(H,40,52)(H,42,53)(H,55,56)(H2,43,44,57)(H,45,51,58)/b25-18-/t20?,27-,28?,29-,30?,31+,36+/m0/s1
• InChIKey: PWMHGJDCYWHHHS-ODUWVELSSA-N
• XLogP: -0.26
• TPSA: 288.30 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	854.94
LogP ≤ 5	-0.26
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-[[1-[[(Z)-[(4R,5R)-5-(2,4-dioxo-1,3-diazinan-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]amino]-3-[(7-hydroxy-1-methyl-1,2,3,4-tetrahydroisoquinoline-3-carbonyl)-methylamino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoylamino]-3-(3-hydroxyphenyl)propanoic acid?

The IUPAC name of (2S)-2-[[(2S)-1-[[1-[[(Z)-[(4R,5R)-5-(2,4-dioxo-1,3-diazinan-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]amino]-3-[(7-hydroxy-1-methyl-1,2,3,4-tetrahydroisoquinoline-3-carbonyl)-methylamino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoylamino]-3-(3-hydroxyphenyl)propanoic acid (CID 171356559) is (2S)-2-[[(2S)-1-[[1-[[(Z)-[(4R,5R)-5-(2,4-dioxo-1,3-diazinan-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]amino]-3-[(7-hydroxy-1-methyl-1,2,3,4-tetrahydroisoquinoline-3-carbonyl)-methylamino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoylamino]-3-(3-hydroxyphenyl)propanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-1-[[1-[[(Z)-[(4R,5R)-5-(2,4-dioxo-1,3-diazinan-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]amino]-3-[(7-hydroxy-1-methyl-1,2,3,4-tetrahydroisoquinoline-3-carbonyl)-methylamino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoylamino]-3-(3-hydroxyphenyl)propanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-1-[[1-[[(Z)-[(4R,5R)-5-(2,4-dioxo-1,3-diazinan-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]amino]-3-[(7-hydroxy-1-methyl-1,2,3,4-tetrahydroisoquinoline-3-carbonyl)-methylamino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoylamino]-3-(3-hydroxyphenyl)propanoic acid is CSCC[C@H](NC(=O)N[C@@H](Cc1cccc(O)c1)C(=O)O)C(=O)NC(CN(C)C(=O)C1Cc2ccc(O)cc2C(C)N1)C(=O)N/C=C1/C[C@@H](O)[C@H](N2CCC(=O)NC2=O)O1.

What is the InChIKey of (2S)-2-[[(2S)-1-[[1-[[(Z)-[(4R,5R)-5-(2,4-dioxo-1,3-diazinan-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]amino]-3-[(7-hydroxy-1-methyl-1,2,3,4-tetrahydroisoquinoline-3-carbonyl)-methylamino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoylamino]-3-(3-hydroxyphenyl)propanoic acid?

The InChIKey is PWMHGJDCYWHHHS-ODUWVELSSA-N. The full InChI is InChI=1S/C39H50N8O12S/c1-20-26-16-24(49)8-7-22(26)15-28(41-20)35(54)46(2)19-30(33(52)40-18-25-17-31(50)36(59-25)47-11-9-32(51)45-39(47)58)42-34(53)27(10-12-60-3)43-38(57)44-29(37(55)56)14-21-5-4-6-23(48)13-21/h4-8,13,16,18,20,27-31,36,41,48-50H,9-12,14-15,17,19H2,1-3H3,(H,40,52)(H,42,53)(H,55,56)(H2,43,44,57)(H,45,51,58)/b25-18-/t20?,27-,28?,29-,30?,31+,36+/m0/s1.

What are the key properties of (2S)-2-[[(2S)-1-[[1-[[(Z)-[(4R,5R)-5-(2,4-dioxo-1,3-diazinan-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]amino]-3-[(7-hydroxy-1-methyl-1,2,3,4-tetrahydroisoquinoline-3-carbonyl)-methylamino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoylamino]-3-(3-hydroxyphenyl)propanoic acid?

(2S)-2-[[(2S)-1-[[1-[[(Z)-[(4R,5R)-5-(2,4-dioxo-1,3-diazinan-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]amino]-3-[(7-hydroxy-1-methyl-1,2,3,4-tetrahydroisoquinoline-3-carbonyl)-methylamino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoylamino]-3-(3-hydroxyphenyl)propanoic acid has a molecular weight of 854.94 g/mol, XLogP of -0.26, 16 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-1-[[1-[[(Z)-[(4R,5R)-5-(2,4-dioxo-1,3-diazinan-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]amino]-3-[(7-hydroxy-1-methyl-1,2,3,4-tetrahydroisoquinoline-3-carbonyl)-methylamino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoylamino]-3-(3-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 171356559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).