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

C42H45ClN8O6 — CID 122661593

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

4-amino-N-[(2S)-1-[[(2S)-3-(4-chlorophenyl)-1-[[(2S)-1-[2-(5-hydroxy-1H-indol-3-yl)ethylamino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]butanamide (PubChem CID 122661593) has the molecular formula C42H45ClN8O6 and a molecular weight of 793.33 g/mol. Its IUPAC name is 4-amino-N-[(2S)-1-[[(2S)-3-(4-chlorophenyl)-1-[[(2S)-1-[2-(5-hydroxy-1H-indol-3-yl)ethylamino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-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)-3-(4-chlorophenyl)-1-[[(2S)-1-[2-(5-hydroxy-1H-indol-3-yl)ethylamino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]butanamide
• PubChem CID: 122661593
• Molecular Formula: C42H45ClN8O6
• Molecular Weight: 793.33 g/mol
• Exact Mass: 792.32
• IUPAC Name: 4-amino-N-[(2S)-1-[[(2S)-3-(4-chlorophenyl)-1-[[(2S)-1-[2-(5-hydroxy-1H-indol-3-yl)ethylamino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-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)NCCc1c[nH]c2ccc(O)cc12
• InChI: InChI=1S/C42H45ClN8O6/c43-29-5-3-25(4-6-29)18-37(51-42(57)38(49-39(54)2-1-14-44)20-28-24-48-35-10-8-31(53)22-33(28)35)41(56)50-36(19-26-11-15-45-16-12-26)40(55)46-17-13-27-23-47-34-9-7-30(52)21-32(27)34/h3-12,15-16,21-24,36-38,47-48,52-53H,1-2,13-14,17-20,44H2,(H,46,55)(H,49,54)(H,50,56)(H,51,57)/t36-,37-,38-/m0/s1
• InChIKey: FOWXINRXQWYCRW-QXUSSCGESA-N
• XLogP: 3.69
• TPSA: 227.35 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.33
LogP ≤ 5	3.69
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)-3-(4-chlorophenyl)-1-[[(2S)-1-[2-(5-hydroxy-1H-indol-3-yl)ethylamino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-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)-3-(4-chlorophenyl)-1-[[(2S)-1-[2-(5-hydroxy-1H-indol-3-yl)ethylamino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]butanamide (CID 122661593) is 4-amino-N-[(2S)-1-[[(2S)-3-(4-chlorophenyl)-1-[[(2S)-1-[2-(5-hydroxy-1H-indol-3-yl)ethylamino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-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)-3-(4-chlorophenyl)-1-[[(2S)-1-[2-(5-hydroxy-1H-indol-3-yl)ethylamino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-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)-3-(4-chlorophenyl)-1-[[(2S)-1-[2-(5-hydroxy-1H-indol-3-yl)ethylamino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-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)NCCc1c[nH]c2ccc(O)cc12.

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

The InChIKey is FOWXINRXQWYCRW-QXUSSCGESA-N. The full InChI is InChI=1S/C42H45ClN8O6/c43-29-5-3-25(4-6-29)18-37(51-42(57)38(49-39(54)2-1-14-44)20-28-24-48-35-10-8-31(53)22-33(28)35)41(56)50-36(19-26-11-15-45-16-12-26)40(55)46-17-13-27-23-47-34-9-7-30(52)21-32(27)34/h3-12,15-16,21-24,36-38,47-48,52-53H,1-2,13-14,17-20,44H2,(H,46,55)(H,49,54)(H,50,56)(H,51,57)/t36-,37-,38-/m0/s1.

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

4-amino-N-[(2S)-1-[[(2S)-3-(4-chlorophenyl)-1-[[(2S)-1-[2-(5-hydroxy-1H-indol-3-yl)ethylamino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]butanamide has a molecular weight of 793.33 g/mol, XLogP of 3.69, 18 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)-3-(4-chlorophenyl)-1-[[(2S)-1-[2-(5-hydroxy-1H-indol-3-yl)ethylamino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]butanamide is sourced from PubChem (CID 122661593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).