(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-1,2,3,4-tetrahydroisoquinoline-3-carbonyl)-methylamino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoylamino]-3-(3-hydroxyphenyl)propanoic acid

C38H48N8O12S — CID 171343458

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-1,2,3,4-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-1,2,3,4-tetrahydroisoquinoline-3-carbonyl)-methylamino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoylamino]-3-(3-hydroxyphenyl)propanoic acid (PubChem CID 171343458) has the molecular formula C38H48N8O12S and a molecular weight of 840.91 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-1,2,3,4-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-1,2,3,4-tetrahydroisoquinoline-3-carbonyl)-methylamino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoylamino]-3-(3-hydroxyphenyl)propanoic acid
• PubChem CID: 171343458
• Molecular Formula: C38H48N8O12S
• Molecular Weight: 840.91 g/mol
• Exact Mass: 840.31
• 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-1,2,3,4-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)cc2CN1)C(=O)N/C=C1/C[C@@H](O)[C@H](N2CCC(=O)NC2=O)O1
• InChI: InChI=1S/C38H48N8O12S/c1-45(34(53)27-15-21-6-7-24(48)14-22(21)17-39-27)19-29(32(51)40-18-25-16-30(49)35(58-25)46-10-8-31(50)44-38(46)57)41-33(52)26(9-11-59-2)42-37(56)43-28(36(54)55)13-20-4-3-5-23(47)12-20/h3-7,12,14,18,26-30,35,39,47-49H,8-11,13,15-17,19H2,1-2H3,(H,40,51)(H,41,52)(H,54,55)(H2,42,43,56)(H,44,50,57)/b25-18-/t26-,27?,28-,29?,30+,35+/m0/s1
• InChIKey: MILUMPSKKREQIG-CHIVGRQGSA-N
• XLogP: -0.82
• TPSA: 288.30 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	840.91
LogP ≤ 5	-0.82
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-1,2,3,4-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-1,2,3,4-tetrahydroisoquinoline-3-carbonyl)-methylamino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoylamino]-3-(3-hydroxyphenyl)propanoic acid (CID 171343458) 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-1,2,3,4-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-1,2,3,4-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-1,2,3,4-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)cc2CN1)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-1,2,3,4-tetrahydroisoquinoline-3-carbonyl)-methylamino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoylamino]-3-(3-hydroxyphenyl)propanoic acid?

The InChIKey is MILUMPSKKREQIG-CHIVGRQGSA-N. The full InChI is InChI=1S/C38H48N8O12S/c1-45(34(53)27-15-21-6-7-24(48)14-22(21)17-39-27)19-29(32(51)40-18-25-16-30(49)35(58-25)46-10-8-31(50)44-38(46)57)41-33(52)26(9-11-59-2)42-37(56)43-28(36(54)55)13-20-4-3-5-23(47)12-20/h3-7,12,14,18,26-30,35,39,47-49H,8-11,13,15-17,19H2,1-2H3,(H,40,51)(H,41,52)(H,54,55)(H2,42,43,56)(H,44,50,57)/b25-18-/t26-,27?,28-,29?,30+,35+/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-1,2,3,4-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-1,2,3,4-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 840.91 g/mol, XLogP of -0.82, 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-1,2,3,4-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 171343458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).