(2R,5S)-5-(4-aminobutanoylamino)-2-[(4-chlorophenyl)methyl]-6-(5-hydroxy-1H-indol-3-yl)-N-[(2S)-6-(6-methoxy-1H-indol-3-yl)-3-oxo-1-pyridin-4-ylhexan-2-yl]-4-oxohexanamide

C45H49ClN6O6 — CID 158269034

About (2R,5S)-5-(4-aminobutanoylamino)-2-[(4-chlorophenyl)methyl]-6-(5-hydroxy-1H-indol-3-yl)-N-[(2S)-6-(6-methoxy-1H-indol-3-yl)-3-oxo-1-pyridin-4-ylhexan-2-yl]-4-oxohexanamide

(2R,5S)-5-(4-aminobutanoylamino)-2-[(4-chlorophenyl)methyl]-6-(5-hydroxy-1H-indol-3-yl)-N-[(2S)-6-(6-methoxy-1H-indol-3-yl)-3-oxo-1-pyridin-4-ylhexan-2-yl]-4-oxohexanamide (PubChem CID 158269034) has the molecular formula C45H49ClN6O6 and a molecular weight of 805.38 g/mol. Its IUPAC name is (2R,5S)-5-(4-aminobutanoylamino)-2-[(4-chlorophenyl)methyl]-6-(5-hydroxy-1H-indol-3-yl)-N-[(2S)-6-(6-methoxy-1H-indol-3-yl)-3-oxo-1-pyridin-4-ylhexan-2-yl]-4-oxohexanamide.

Molecular Properties

• Compound Name: (2R,5S)-5-(4-aminobutanoylamino)-2-[(4-chlorophenyl)methyl]-6-(5-hydroxy-1H-indol-3-yl)-N-[(2S)-6-(6-methoxy-1H-indol-3-yl)-3-oxo-1-pyridin-4-ylhexan-2-yl]-4-oxohexanamide
• PubChem CID: 158269034
• Molecular Formula: C45H49ClN6O6
• Molecular Weight: 805.38 g/mol
• Exact Mass: 804.34
• IUPAC Name: (2R,5S)-5-(4-aminobutanoylamino)-2-[(4-chlorophenyl)methyl]-6-(5-hydroxy-1H-indol-3-yl)-N-[(2S)-6-(6-methoxy-1H-indol-3-yl)-3-oxo-1-pyridin-4-ylhexan-2-yl]-4-oxohexanamide
• SMILES: COc1ccc2c(CCCC(=O)[C@H](Cc3ccncc3)NC(=O)[C@@H](CC(=O)[C@H](Cc3c[nH]c4ccc(O)cc34)NC(=O)CCCN)Cc3ccc(Cl)cc3)c[nH]c2c1
• InChI: InChI=1S/C45H49ClN6O6/c1-58-35-12-13-36-30(26-50-39(36)25-35)4-2-5-42(54)40(21-29-15-18-48-19-16-29)52-45(57)31(20-28-7-9-33(46)10-8-28)23-43(55)41(51-44(56)6-3-17-47)22-32-27-49-38-14-11-34(53)24-37(32)38/h7-16,18-19,24-27,31,40-41,49-50,53H,2-6,17,20-23,47H2,1H3,(H,51,56)(H,52,57)/t31-,40+,41+/m1/s1
• InChIKey: GIUNOZHPXUVSHO-DETMRDJISA-N
• XLogP: 6.32
• TPSA: 192.29 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	805.38
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-(4-aminobutanoylamino)-2-[(4-chlorophenyl)methyl]-6-(5-hydroxy-1H-indol-3-yl)-N-[(2S)-6-(6-methoxy-1H-indol-3-yl)-3-oxo-1-pyridin-4-ylhexan-2-yl]-4-oxohexanamide?

The IUPAC name of (2R,5S)-5-(4-aminobutanoylamino)-2-[(4-chlorophenyl)methyl]-6-(5-hydroxy-1H-indol-3-yl)-N-[(2S)-6-(6-methoxy-1H-indol-3-yl)-3-oxo-1-pyridin-4-ylhexan-2-yl]-4-oxohexanamide (CID 158269034) is (2R,5S)-5-(4-aminobutanoylamino)-2-[(4-chlorophenyl)methyl]-6-(5-hydroxy-1H-indol-3-yl)-N-[(2S)-6-(6-methoxy-1H-indol-3-yl)-3-oxo-1-pyridin-4-ylhexan-2-yl]-4-oxohexanamide.

What is the SMILES notation for (2R,5S)-5-(4-aminobutanoylamino)-2-[(4-chlorophenyl)methyl]-6-(5-hydroxy-1H-indol-3-yl)-N-[(2S)-6-(6-methoxy-1H-indol-3-yl)-3-oxo-1-pyridin-4-ylhexan-2-yl]-4-oxohexanamide?

The canonical SMILES for (2R,5S)-5-(4-aminobutanoylamino)-2-[(4-chlorophenyl)methyl]-6-(5-hydroxy-1H-indol-3-yl)-N-[(2S)-6-(6-methoxy-1H-indol-3-yl)-3-oxo-1-pyridin-4-ylhexan-2-yl]-4-oxohexanamide is COc1ccc2c(CCCC(=O)[C@H](Cc3ccncc3)NC(=O)[C@@H](CC(=O)[C@H](Cc3c[nH]c4ccc(O)cc34)NC(=O)CCCN)Cc3ccc(Cl)cc3)c[nH]c2c1.

What is the InChIKey of (2R,5S)-5-(4-aminobutanoylamino)-2-[(4-chlorophenyl)methyl]-6-(5-hydroxy-1H-indol-3-yl)-N-[(2S)-6-(6-methoxy-1H-indol-3-yl)-3-oxo-1-pyridin-4-ylhexan-2-yl]-4-oxohexanamide?

The InChIKey is GIUNOZHPXUVSHO-DETMRDJISA-N. The full InChI is InChI=1S/C45H49ClN6O6/c1-58-35-12-13-36-30(26-50-39(36)25-35)4-2-5-42(54)40(21-29-15-18-48-19-16-29)52-45(57)31(20-28-7-9-33(46)10-8-28)23-43(55)41(51-44(56)6-3-17-47)22-32-27-49-38-14-11-34(53)24-37(32)38/h7-16,18-19,24-27,31,40-41,49-50,53H,2-6,17,20-23,47H2,1H3,(H,51,56)(H,52,57)/t31-,40+,41+/m1/s1.

What are the key properties of (2R,5S)-5-(4-aminobutanoylamino)-2-[(4-chlorophenyl)methyl]-6-(5-hydroxy-1H-indol-3-yl)-N-[(2S)-6-(6-methoxy-1H-indol-3-yl)-3-oxo-1-pyridin-4-ylhexan-2-yl]-4-oxohexanamide?

(2R,5S)-5-(4-aminobutanoylamino)-2-[(4-chlorophenyl)methyl]-6-(5-hydroxy-1H-indol-3-yl)-N-[(2S)-6-(6-methoxy-1H-indol-3-yl)-3-oxo-1-pyridin-4-ylhexan-2-yl]-4-oxohexanamide has a molecular weight of 805.38 g/mol, XLogP of 6.32, 21 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S)-5-(4-aminobutanoylamino)-2-[(4-chlorophenyl)methyl]-6-(5-hydroxy-1H-indol-3-yl)-N-[(2S)-6-(6-methoxy-1H-indol-3-yl)-3-oxo-1-pyridin-4-ylhexan-2-yl]-4-oxohexanamide is sourced from PubChem (CID 158269034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).