methyl (3S)-5-[[2-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazole-4-carbonyl]amino]-3-methylpentanoate

C25H32Cl2N4O5S2 — CID 141249748

About methyl (3S)-5-[[2-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazole-4-carbonyl]amino]-3-methylpentanoate

methyl (3S)-5-[[2-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazole-4-carbonyl]amino]-3-methylpentanoate (PubChem CID 141249748) has the molecular formula C25H32Cl2N4O5S2 and a molecular weight of 603.59 g/mol. Its IUPAC name is methyl (3S)-5-[[2-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazole-4-carbonyl]amino]-3-methylpentanoate.

Molecular Properties

• Compound Name: methyl (3S)-5-[[2-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazole-4-carbonyl]amino]-3-methylpentanoate
• PubChem CID: 141249748
• Molecular Formula: C25H32Cl2N4O5S2
• Molecular Weight: 603.59 g/mol
• Exact Mass: 602.12
• IUPAC Name: methyl (3S)-5-[[2-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazole-4-carbonyl]amino]-3-methylpentanoate
• SMILES: COC(=O)C[C@@H](C)CCNC(=O)c1csc(SCC(=O)NC[C@H]2CN(Cc3ccc(Cl)c(Cl)c3)CCO2)n1
• InChI: InChI=1S/C25H32Cl2N4O5S2/c1-16(9-23(33)35-2)5-6-28-24(34)21-14-37-25(30-21)38-15-22(32)29-11-18-13-31(7-8-36-18)12-17-3-4-19(26)20(27)10-17/h3-4,10,14,16,18H,5-9,11-13,15H2,1-2H3,(H,28,34)(H,29,32)/t16-,18-/m0/s1
• InChIKey: SXZVHLVQBIEIOE-WMZOPIPTSA-N
• XLogP: 3.88
• TPSA: 109.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.59
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-5-[[2-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazole-4-carbonyl]amino]-3-methylpentanoate?

The IUPAC name of methyl (3S)-5-[[2-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazole-4-carbonyl]amino]-3-methylpentanoate (CID 141249748) is methyl (3S)-5-[[2-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazole-4-carbonyl]amino]-3-methylpentanoate.

What is the SMILES notation for methyl (3S)-5-[[2-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazole-4-carbonyl]amino]-3-methylpentanoate?

The canonical SMILES for methyl (3S)-5-[[2-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazole-4-carbonyl]amino]-3-methylpentanoate is COC(=O)C[C@@H](C)CCNC(=O)c1csc(SCC(=O)NC[C@H]2CN(Cc3ccc(Cl)c(Cl)c3)CCO2)n1.

What is the InChIKey of methyl (3S)-5-[[2-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazole-4-carbonyl]amino]-3-methylpentanoate?

The InChIKey is SXZVHLVQBIEIOE-WMZOPIPTSA-N. The full InChI is InChI=1S/C25H32Cl2N4O5S2/c1-16(9-23(33)35-2)5-6-28-24(34)21-14-37-25(30-21)38-15-22(32)29-11-18-13-31(7-8-36-18)12-17-3-4-19(26)20(27)10-17/h3-4,10,14,16,18H,5-9,11-13,15H2,1-2H3,(H,28,34)(H,29,32)/t16-,18-/m0/s1.

What are the key properties of methyl (3S)-5-[[2-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazole-4-carbonyl]amino]-3-methylpentanoate?

methyl (3S)-5-[[2-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazole-4-carbonyl]amino]-3-methylpentanoate has a molecular weight of 603.59 g/mol, XLogP of 3.88, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-5-[[2-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazole-4-carbonyl]amino]-3-methylpentanoate is sourced from PubChem (CID 141249748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).