(2S)-2-amino-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]phenyl]-3H-indol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one

C40H48N6O2 — CID 58348445

About (2S)-2-amino-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]phenyl]-3H-indol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one

(2S)-2-amino-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]phenyl]-3H-indol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one (PubChem CID 58348445) has the molecular formula C40H48N6O2 and a molecular weight of 644.86 g/mol. Its IUPAC name is (2S)-2-amino-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]phenyl]-3H-indol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one.

Molecular Properties

• Compound Name: (2S)-2-amino-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]phenyl]-3H-indol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one
• PubChem CID: 58348445
• Molecular Formula: C40H48N6O2
• Molecular Weight: 644.86 g/mol
• Exact Mass: 644.38
• IUPAC Name: (2S)-2-amino-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]phenyl]-3H-indol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one
• SMILES: CC(C)[C@H](N)C(=O)N1CCC[C@H]1C1=Nc2ccc(-c3ccc(-c4ccc5c(c4)CC([C@@H]4CCCN4C(=O)[C@@H](N)C(C)C)=N5)cc3)cc2C1
• InChI: InChI=1S/C40H48N6O2/c1-23(2)37(41)39(47)45-17-5-7-35(45)33-21-29-19-27(13-15-31(29)43-33)25-9-11-26(12-10-25)28-14-16-32-30(20-28)22-34(44-32)36-8-6-18-46(36)40(48)38(42)24(3)4/h9-16,19-20,23-24,35-38H,5-8,17-18,21-22,41-42H2,1-4H3/t35-,36-,37-,38-/m0/s1
• InChIKey: FECUOCZEEKYDEV-ZQWQDMLBSA-N
• XLogP: 6.23
• TPSA: 117.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.86
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]phenyl]-3H-indol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one?

The IUPAC name of (2S)-2-amino-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]phenyl]-3H-indol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one (CID 58348445) is (2S)-2-amino-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]phenyl]-3H-indol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one.

What is the SMILES notation for (2S)-2-amino-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]phenyl]-3H-indol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one?

The canonical SMILES for (2S)-2-amino-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]phenyl]-3H-indol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one is CC(C)[C@H](N)C(=O)N1CCC[C@H]1C1=Nc2ccc(-c3ccc(-c4ccc5c(c4)CC([C@@H]4CCCN4C(=O)[C@@H](N)C(C)C)=N5)cc3)cc2C1.

What is the InChIKey of (2S)-2-amino-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]phenyl]-3H-indol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one?

The InChIKey is FECUOCZEEKYDEV-ZQWQDMLBSA-N. The full InChI is InChI=1S/C40H48N6O2/c1-23(2)37(41)39(47)45-17-5-7-35(45)33-21-29-19-27(13-15-31(29)43-33)25-9-11-26(12-10-25)28-14-16-32-30(20-28)22-34(44-32)36-8-6-18-46(36)40(48)38(42)24(3)4/h9-16,19-20,23-24,35-38H,5-8,17-18,21-22,41-42H2,1-4H3/t35-,36-,37-,38-/m0/s1.

What are the key properties of (2S)-2-amino-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]phenyl]-3H-indol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one?

(2S)-2-amino-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]phenyl]-3H-indol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one has a molecular weight of 644.86 g/mol, XLogP of 6.23, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]phenyl]-3H-indol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 58348445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).