(5S)-5-[[[(1S)-6-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[[(3S)-2-oxooxolan-3-yl]amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]methyl]pyrrolidin-2-one

C37H37Cl2N5O4 — CID 170697645

About (5S)-5-[[[(1S)-6-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[[(3S)-2-oxooxolan-3-yl]amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]methyl]pyrrolidin-2-one

(5S)-5-[[[(1S)-6-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[[(3S)-2-oxooxolan-3-yl]amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]methyl]pyrrolidin-2-one (PubChem CID 170697645) has the molecular formula C37H37Cl2N5O4 and a molecular weight of 686.64 g/mol. Its IUPAC name is (5S)-5-[[[(1S)-6-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[[(3S)-2-oxooxolan-3-yl]amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]methyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: (5S)-5-[[[(1S)-6-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[[(3S)-2-oxooxolan-3-yl]amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]methyl]pyrrolidin-2-one
• PubChem CID: 170697645
• Molecular Formula: C37H37Cl2N5O4
• Molecular Weight: 686.64 g/mol
• Exact Mass: 685.22
• IUPAC Name: (5S)-5-[[[(1S)-6-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[[(3S)-2-oxooxolan-3-yl]amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]methyl]pyrrolidin-2-one
• SMILES: COc1nc(-c2cccc(-c3ccnc(-c4ccc5c(c4)CCC[C@@H]5NC[C@@H]4CCC(=O)N4)c3Cl)c2Cl)ccc1CN[C@H]1CCOC1=O
• InChI: InChI=1S/C37H37Cl2N5O4/c1-47-36-23(19-41-31-15-17-48-37(31)46)9-12-30(44-36)28-6-3-5-26(33(28)38)27-14-16-40-35(34(27)39)22-8-11-25-21(18-22)4-2-7-29(25)42-20-24-10-13-32(45)43-24/h3,5-6,8-9,11-12,14,16,18,24,29,31,41-42H,2,4,7,10,13,15,17,19-20H2,1H3,(H,43,45)/t24-,29-,31-/m0/s1
• InChIKey: SYFPCZQAKXGHEI-PPSCSQRBSA-N
• XLogP: 6.44
• TPSA: 114.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.64
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[[(1S)-6-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[[(3S)-2-oxooxolan-3-yl]amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]methyl]pyrrolidin-2-one?

The IUPAC name of (5S)-5-[[[(1S)-6-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[[(3S)-2-oxooxolan-3-yl]amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]methyl]pyrrolidin-2-one (CID 170697645) is (5S)-5-[[[(1S)-6-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[[(3S)-2-oxooxolan-3-yl]amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]methyl]pyrrolidin-2-one.

What is the SMILES notation for (5S)-5-[[[(1S)-6-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[[(3S)-2-oxooxolan-3-yl]amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]methyl]pyrrolidin-2-one?

The canonical SMILES for (5S)-5-[[[(1S)-6-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[[(3S)-2-oxooxolan-3-yl]amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]methyl]pyrrolidin-2-one is COc1nc(-c2cccc(-c3ccnc(-c4ccc5c(c4)CCC[C@@H]5NC[C@@H]4CCC(=O)N4)c3Cl)c2Cl)ccc1CN[C@H]1CCOC1=O.

What is the InChIKey of (5S)-5-[[[(1S)-6-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[[(3S)-2-oxooxolan-3-yl]amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]methyl]pyrrolidin-2-one?

The InChIKey is SYFPCZQAKXGHEI-PPSCSQRBSA-N. The full InChI is InChI=1S/C37H37Cl2N5O4/c1-47-36-23(19-41-31-15-17-48-37(31)46)9-12-30(44-36)28-6-3-5-26(33(28)38)27-14-16-40-35(34(27)39)22-8-11-25-21(18-22)4-2-7-29(25)42-20-24-10-13-32(45)43-24/h3,5-6,8-9,11-12,14,16,18,24,29,31,41-42H,2,4,7,10,13,15,17,19-20H2,1H3,(H,43,45)/t24-,29-,31-/m0/s1.

What are the key properties of (5S)-5-[[[(1S)-6-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[[(3S)-2-oxooxolan-3-yl]amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]methyl]pyrrolidin-2-one?

(5S)-5-[[[(1S)-6-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[[(3S)-2-oxooxolan-3-yl]amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]methyl]pyrrolidin-2-one has a molecular weight of 686.64 g/mol, XLogP of 6.44, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[[[(1S)-6-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[[(3S)-2-oxooxolan-3-yl]amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 170697645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).