methyl (2S)-2-[[6-[[2-chloro-3-[2-chloro-3-[[3-chloro-5-[[[(2S)-3-hydroxy-1-methoxy-2-methyl-1-oxopropan-2-yl]amino]methyl]-6-methylpyridine-2-carbonyl]amino]phenyl]phenyl]carbamoyl]-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoate

C37H39Cl3N6O8 — CID 162377441

About methyl (2S)-2-[[6-[[2-chloro-3-[2-chloro-3-[[3-chloro-5-[[[(2S)-3-hydroxy-1-methoxy-2-methyl-1-oxopropan-2-yl]amino]methyl]-6-methylpyridine-2-carbonyl]amino]phenyl]phenyl]carbamoyl]-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoate

methyl (2S)-2-[[6-[[2-chloro-3-[2-chloro-3-[[3-chloro-5-[[[(2S)-3-hydroxy-1-methoxy-2-methyl-1-oxopropan-2-yl]amino]methyl]-6-methylpyridine-2-carbonyl]amino]phenyl]phenyl]carbamoyl]-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoate (PubChem CID 162377441) has the molecular formula C37H39Cl3N6O8 and a molecular weight of 802.11 g/mol. Its IUPAC name is methyl (2S)-2-[[6-[[2-chloro-3-[2-chloro-3-[[3-chloro-5-[[[(2S)-3-hydroxy-1-methoxy-2-methyl-1-oxopropan-2-yl]amino]methyl]-6-methylpyridine-2-carbonyl]amino]phenyl]phenyl]carbamoyl]-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[6-[[2-chloro-3-[2-chloro-3-[[3-chloro-5-[[[(2S)-3-hydroxy-1-methoxy-2-methyl-1-oxopropan-2-yl]amino]methyl]-6-methylpyridine-2-carbonyl]amino]phenyl]phenyl]carbamoyl]-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoate
• PubChem CID: 162377441
• Molecular Formula: C37H39Cl3N6O8
• Molecular Weight: 802.11 g/mol
• Exact Mass: 800.19
• IUPAC Name: methyl (2S)-2-[[6-[[2-chloro-3-[2-chloro-3-[[3-chloro-5-[[[(2S)-3-hydroxy-1-methoxy-2-methyl-1-oxopropan-2-yl]amino]methyl]-6-methylpyridine-2-carbonyl]amino]phenyl]phenyl]carbamoyl]-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoate
• SMILES: COC(=O)[C@](C)(CO)NCc1ccc(C(=O)Nc2cccc(-c3cccc(NC(=O)c4nc(C)c(CN[C@@](C)(CO)C(=O)OC)cc4Cl)c3Cl)c2Cl)nc1
• InChI: InChI=1S/C37H39Cl3N6O8/c1-20-22(17-43-37(3,19-48)35(52)54-5)14-25(38)31(44-20)33(50)46-27-11-7-9-24(30(27)40)23-8-6-10-26(29(23)39)45-32(49)28-13-12-21(15-41-28)16-42-36(2,18-47)34(51)53-4/h6-15,42-43,47-48H,16-19H2,1-5H3,(H,45,49)(H,46,50)/t36-,37-/m0/s1
• InChIKey: PGOZATWMCVNAKV-BCRBLDSWSA-N
• XLogP: 4.94
• TPSA: 201.10 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	802.11
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[6-[[2-chloro-3-[2-chloro-3-[[3-chloro-5-[[[(2S)-3-hydroxy-1-methoxy-2-methyl-1-oxopropan-2-yl]amino]methyl]-6-methylpyridine-2-carbonyl]amino]phenyl]phenyl]carbamoyl]-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoate?

The IUPAC name of methyl (2S)-2-[[6-[[2-chloro-3-[2-chloro-3-[[3-chloro-5-[[[(2S)-3-hydroxy-1-methoxy-2-methyl-1-oxopropan-2-yl]amino]methyl]-6-methylpyridine-2-carbonyl]amino]phenyl]phenyl]carbamoyl]-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoate (CID 162377441) is methyl (2S)-2-[[6-[[2-chloro-3-[2-chloro-3-[[3-chloro-5-[[[(2S)-3-hydroxy-1-methoxy-2-methyl-1-oxopropan-2-yl]amino]methyl]-6-methylpyridine-2-carbonyl]amino]phenyl]phenyl]carbamoyl]-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoate.

What is the SMILES notation for methyl (2S)-2-[[6-[[2-chloro-3-[2-chloro-3-[[3-chloro-5-[[[(2S)-3-hydroxy-1-methoxy-2-methyl-1-oxopropan-2-yl]amino]methyl]-6-methylpyridine-2-carbonyl]amino]phenyl]phenyl]carbamoyl]-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoate?

The canonical SMILES for methyl (2S)-2-[[6-[[2-chloro-3-[2-chloro-3-[[3-chloro-5-[[[(2S)-3-hydroxy-1-methoxy-2-methyl-1-oxopropan-2-yl]amino]methyl]-6-methylpyridine-2-carbonyl]amino]phenyl]phenyl]carbamoyl]-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoate is COC(=O)[C@](C)(CO)NCc1ccc(C(=O)Nc2cccc(-c3cccc(NC(=O)c4nc(C)c(CN[C@@](C)(CO)C(=O)OC)cc4Cl)c3Cl)c2Cl)nc1.

What is the InChIKey of methyl (2S)-2-[[6-[[2-chloro-3-[2-chloro-3-[[3-chloro-5-[[[(2S)-3-hydroxy-1-methoxy-2-methyl-1-oxopropan-2-yl]amino]methyl]-6-methylpyridine-2-carbonyl]amino]phenyl]phenyl]carbamoyl]-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoate?

The InChIKey is PGOZATWMCVNAKV-BCRBLDSWSA-N. The full InChI is InChI=1S/C37H39Cl3N6O8/c1-20-22(17-43-37(3,19-48)35(52)54-5)14-25(38)31(44-20)33(50)46-27-11-7-9-24(30(27)40)23-8-6-10-26(29(23)39)45-32(49)28-13-12-21(15-41-28)16-42-36(2,18-47)34(51)53-4/h6-15,42-43,47-48H,16-19H2,1-5H3,(H,45,49)(H,46,50)/t36-,37-/m0/s1.

What are the key properties of methyl (2S)-2-[[6-[[2-chloro-3-[2-chloro-3-[[3-chloro-5-[[[(2S)-3-hydroxy-1-methoxy-2-methyl-1-oxopropan-2-yl]amino]methyl]-6-methylpyridine-2-carbonyl]amino]phenyl]phenyl]carbamoyl]-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoate?

methyl (2S)-2-[[6-[[2-chloro-3-[2-chloro-3-[[3-chloro-5-[[[(2S)-3-hydroxy-1-methoxy-2-methyl-1-oxopropan-2-yl]amino]methyl]-6-methylpyridine-2-carbonyl]amino]phenyl]phenyl]carbamoyl]-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoate has a molecular weight of 802.11 g/mol, XLogP of 4.94, 15 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[6-[[2-chloro-3-[2-chloro-3-[[3-chloro-5-[[[(2S)-3-hydroxy-1-methoxy-2-methyl-1-oxopropan-2-yl]amino]methyl]-6-methylpyridine-2-carbonyl]amino]phenyl]phenyl]carbamoyl]-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoate is sourced from PubChem (CID 162377441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).