(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[2-(5-chloro-1H-indol-3-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide

C38H62ClN7O5 — CID 122201454

About (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[2-(5-chloro-1H-indol-3-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide

(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[2-(5-chloro-1H-indol-3-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide (PubChem CID 122201454) has the molecular formula C38H62ClN7O5 and a molecular weight of 732.41 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[2-(5-chloro-1H-indol-3-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[2-(5-chloro-1H-indol-3-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide
• PubChem CID: 122201454
• Molecular Formula: C38H62ClN7O5
• Molecular Weight: 732.41 g/mol
• Exact Mass: 731.45
• IUPAC Name: (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[2-(5-chloro-1H-indol-3-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide
• SMILES: CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)NCCc1c[nH]c2ccc(Cl)cc12)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C
• InChI: InChI=1S/C38H62ClN7O5/c1-20(2)29(40-11)34(47)43-30(21(3)4)37(50)46(13)33(24(9)10)36(49)44-31(22(5)6)38(51)45(12)32(23(7)8)35(48)41-17-16-25-19-42-28-15-14-26(39)18-27(25)28/h14-15,18-24,29-33,40,42H,16-17H2,1-13H3,(H,41,48)(H,43,47)(H,44,49)/t29-,30-,31-,32-,33-/m0/s1
• InChIKey: ADBPIQYAWJZQGT-ZTTXAYQISA-N
• XLogP: 3.97
• TPSA: 155.74 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	732.41
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[2-(5-chloro-1H-indol-3-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide?

The IUPAC name of (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[2-(5-chloro-1H-indol-3-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide (CID 122201454) is (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[2-(5-chloro-1H-indol-3-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide.

What is the SMILES notation for (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[2-(5-chloro-1H-indol-3-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide?

The canonical SMILES for (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[2-(5-chloro-1H-indol-3-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide is CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)NCCc1c[nH]c2ccc(Cl)cc12)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C.

What is the InChIKey of (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[2-(5-chloro-1H-indol-3-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide?

The InChIKey is ADBPIQYAWJZQGT-ZTTXAYQISA-N. The full InChI is InChI=1S/C38H62ClN7O5/c1-20(2)29(40-11)34(47)43-30(21(3)4)37(50)46(13)33(24(9)10)36(49)44-31(22(5)6)38(51)45(12)32(23(7)8)35(48)41-17-16-25-19-42-28-15-14-26(39)18-27(25)28/h14-15,18-24,29-33,40,42H,16-17H2,1-13H3,(H,41,48)(H,43,47)(H,44,49)/t29-,30-,31-,32-,33-/m0/s1.

What are the key properties of (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[2-(5-chloro-1H-indol-3-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide?

(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[2-(5-chloro-1H-indol-3-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide has a molecular weight of 732.41 g/mol, XLogP of 3.97, 18 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[2-(5-chloro-1H-indol-3-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide is sourced from PubChem (CID 122201454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).