4-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]amino]-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]butanamide

C43H46ClN9O6 — CID 122661596

About 4-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]amino]-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]butanamide

4-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]amino]-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]butanamide (PubChem CID 122661596) has the molecular formula C43H46ClN9O6 and a molecular weight of 820.35 g/mol. Its IUPAC name is 4-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]amino]-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]butanamide.

Molecular Properties

• Compound Name: 4-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]amino]-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]butanamide
• PubChem CID: 122661596
• Molecular Formula: C43H46ClN9O6
• Molecular Weight: 820.35 g/mol
• Exact Mass: 819.33
• IUPAC Name: 4-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]amino]-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]butanamide
• SMILES: NCCCC(=O)N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](Cc1ccncc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(N)=O
• InChI: InChI=1S/C43H46ClN9O6/c44-29-9-7-25(8-10-29)18-36(53-43(59)38(50-39(55)6-3-15-45)21-28-24-49-34-12-11-30(54)22-32(28)34)42(58)52-37(19-26-13-16-47-17-14-26)41(57)51-35(40(46)56)20-27-23-48-33-5-2-1-4-31(27)33/h1-2,4-5,7-14,16-17,22-24,35-38,48-49,54H,3,6,15,18-21,45H2,(H2,46,56)(H,50,55)(H,51,57)(H,52,58)(H,53,59)/t35-,36+,37+,38+/m1/s1
• InChIKey: WRURTKSFJGJXKR-SPWOZAQASA-N
• XLogP: 2.84
• TPSA: 250.21 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	820.35
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]amino]-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]butanamide?

The IUPAC name of 4-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]amino]-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]butanamide (CID 122661596) is 4-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]amino]-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]butanamide.

What is the SMILES notation for 4-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]amino]-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]butanamide?

The canonical SMILES for 4-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]amino]-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]butanamide is NCCCC(=O)N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](Cc1ccncc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(N)=O.

What is the InChIKey of 4-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]amino]-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]butanamide?

The InChIKey is WRURTKSFJGJXKR-SPWOZAQASA-N. The full InChI is InChI=1S/C43H46ClN9O6/c44-29-9-7-25(8-10-29)18-36(53-43(59)38(50-39(55)6-3-15-45)21-28-24-49-34-12-11-30(54)22-32(28)34)42(58)52-37(19-26-13-16-47-17-14-26)41(57)51-35(40(46)56)20-27-23-48-33-5-2-1-4-31(27)33/h1-2,4-5,7-14,16-17,22-24,35-38,48-49,54H,3,6,15,18-21,45H2,(H2,46,56)(H,50,55)(H,51,57)(H,52,58)(H,53,59)/t35-,36+,37+,38+/m1/s1.

What are the key properties of 4-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]amino]-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]butanamide?

4-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]amino]-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]butanamide has a molecular weight of 820.35 g/mol, XLogP of 2.84, 19 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]amino]-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]butanamide is sourced from PubChem (CID 122661596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).