(2S)-2-[[6-[2-chloro-3-[3-chloro-2-[(5S)-5-[[(2R)-5-oxopyrrolidin-2-yl]methylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]-4-hydroxybutanoic acid

C37H39Cl2N5O5 — CID 170697454

About (2S)-2-[[6-[2-chloro-3-[3-chloro-2-[(5S)-5-[[(2R)-5-oxopyrrolidin-2-yl]methylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]-4-hydroxybutanoic acid

(2S)-2-[[6-[2-chloro-3-[3-chloro-2-[(5S)-5-[[(2R)-5-oxopyrrolidin-2-yl]methylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]-4-hydroxybutanoic acid (PubChem CID 170697454) has the molecular formula C37H39Cl2N5O5 and a molecular weight of 704.66 g/mol. Its IUPAC name is (2S)-2-[[6-[2-chloro-3-[3-chloro-2-[(5S)-5-[[(2R)-5-oxopyrrolidin-2-yl]methylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]-4-hydroxybutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[6-[2-chloro-3-[3-chloro-2-[(5S)-5-[[(2R)-5-oxopyrrolidin-2-yl]methylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]-4-hydroxybutanoic acid
• PubChem CID: 170697454
• Molecular Formula: C37H39Cl2N5O5
• Molecular Weight: 704.66 g/mol
• Exact Mass: 703.23
• IUPAC Name: (2S)-2-[[6-[2-chloro-3-[3-chloro-2-[(5S)-5-[[(2R)-5-oxopyrrolidin-2-yl]methylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]-4-hydroxybutanoic acid
• SMILES: COc1nc(-c2cccc(-c3ccnc(-c4ccc5c(c4)CCC[C@@H]5NC[C@H]4CCC(=O)N4)c3Cl)c2Cl)ccc1CN[C@@H](CCO)C(=O)O
• InChI: InChI=1S/C37H39Cl2N5O5/c1-49-36-23(19-41-31(15-17-45)37(47)48)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(46)43-24/h3,5-6,8-9,11-12,14,16,18,24,29,31,41-42,45H,2,4,7,10,13,15,17,19-20H2,1H3,(H,43,46)(H,47,48)/t24-,29+,31+/m1/s1
• InChIKey: ZVIVRFDGVDRUQZ-AVKNQKEWSA-N
• XLogP: 5.96
• TPSA: 145.70 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.66
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[6-[2-chloro-3-[3-chloro-2-[(5S)-5-[[(2R)-5-oxopyrrolidin-2-yl]methylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]-4-hydroxybutanoic acid?

The IUPAC name of (2S)-2-[[6-[2-chloro-3-[3-chloro-2-[(5S)-5-[[(2R)-5-oxopyrrolidin-2-yl]methylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]-4-hydroxybutanoic acid (CID 170697454) is (2S)-2-[[6-[2-chloro-3-[3-chloro-2-[(5S)-5-[[(2R)-5-oxopyrrolidin-2-yl]methylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]-4-hydroxybutanoic acid.

What is the SMILES notation for (2S)-2-[[6-[2-chloro-3-[3-chloro-2-[(5S)-5-[[(2R)-5-oxopyrrolidin-2-yl]methylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]-4-hydroxybutanoic acid?

The canonical SMILES for (2S)-2-[[6-[2-chloro-3-[3-chloro-2-[(5S)-5-[[(2R)-5-oxopyrrolidin-2-yl]methylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]-4-hydroxybutanoic acid is COc1nc(-c2cccc(-c3ccnc(-c4ccc5c(c4)CCC[C@@H]5NC[C@H]4CCC(=O)N4)c3Cl)c2Cl)ccc1CN[C@@H](CCO)C(=O)O.

What is the InChIKey of (2S)-2-[[6-[2-chloro-3-[3-chloro-2-[(5S)-5-[[(2R)-5-oxopyrrolidin-2-yl]methylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]-4-hydroxybutanoic acid?

The InChIKey is ZVIVRFDGVDRUQZ-AVKNQKEWSA-N. The full InChI is InChI=1S/C37H39Cl2N5O5/c1-49-36-23(19-41-31(15-17-45)37(47)48)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(46)43-24/h3,5-6,8-9,11-12,14,16,18,24,29,31,41-42,45H,2,4,7,10,13,15,17,19-20H2,1H3,(H,43,46)(H,47,48)/t24-,29+,31+/m1/s1.

What are the key properties of (2S)-2-[[6-[2-chloro-3-[3-chloro-2-[(5S)-5-[[(2R)-5-oxopyrrolidin-2-yl]methylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]-4-hydroxybutanoic acid?

(2S)-2-[[6-[2-chloro-3-[3-chloro-2-[(5S)-5-[[(2R)-5-oxopyrrolidin-2-yl]methylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]-4-hydroxybutanoic acid has a molecular weight of 704.66 g/mol, XLogP of 5.96, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[6-[2-chloro-3-[3-chloro-2-[(5S)-5-[[(2R)-5-oxopyrrolidin-2-yl]methylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]-4-hydroxybutanoic acid is sourced from PubChem (CID 170697454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).