3-[[(2R,5R,6R)-2-benzyl-6-methoxy-5-methyl-6-[(2S)-1-methylpyrrolidin-2-yl]-4-oxohexanoyl]amino]propyl (2S)-2-aminopropanoate;(2S,5S)-5-(dimethylamino)-N-[(3S,4S,5R)-5-methoxy-3-methyl-7-oxooctan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide

C50H87N5O9 — CID 160749099

About 3-[[(2R,5R,6R)-2-benzyl-6-methoxy-5-methyl-6-[(2S)-1-methylpyrrolidin-2-yl]-4-oxohexanoyl]amino]propyl (2S)-2-aminopropanoate;(2S,5S)-5-(dimethylamino)-N-[(3S,4S,5R)-5-methoxy-3-methyl-7-oxooctan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide

3-[[(2R,5R,6R)-2-benzyl-6-methoxy-5-methyl-6-[(2S)-1-methylpyrrolidin-2-yl]-4-oxohexanoyl]amino]propyl (2S)-2-aminopropanoate;(2S,5S)-5-(dimethylamino)-N-[(3S,4S,5R)-5-methoxy-3-methyl-7-oxooctan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide (PubChem CID 160749099) has the molecular formula C50H87N5O9 and a molecular weight of 902.27 g/mol. Its IUPAC name is 3-[[(2R,5R,6R)-2-benzyl-6-methoxy-5-methyl-6-[(2S)-1-methylpyrrolidin-2-yl]-4-oxohexanoyl]amino]propyl (2S)-2-aminopropanoate;(2S,5S)-5-(dimethylamino)-N-[(3S,4S,5R)-5-methoxy-3-methyl-7-oxooctan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide.

Molecular Properties

• Compound Name: 3-[[(2R,5R,6R)-2-benzyl-6-methoxy-5-methyl-6-[(2S)-1-methylpyrrolidin-2-yl]-4-oxohexanoyl]amino]propyl (2S)-2-aminopropanoate;(2S,5S)-5-(dimethylamino)-N-[(3S,4S,5R)-5-methoxy-3-methyl-7-oxooctan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide
• PubChem CID: 160749099
• Molecular Formula: C50H87N5O9
• Molecular Weight: 902.27 g/mol
• Exact Mass: 901.65
• IUPAC Name: 3-[[(2R,5R,6R)-2-benzyl-6-methoxy-5-methyl-6-[(2S)-1-methylpyrrolidin-2-yl]-4-oxohexanoyl]amino]propyl (2S)-2-aminopropanoate;(2S,5S)-5-(dimethylamino)-N-[(3S,4S,5R)-5-methoxy-3-methyl-7-oxooctan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(C)=O)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C)C(C)C.CO[C@H]([C@@H](C)C(=O)C[C@@H](Cc1ccccc1)C(=O)NCCCOC(=O)[C@H](C)N)[C@@H]1CCCN1C
• InChI: InChI=1S/C26H41N3O5.C24H46N2O4/c1-18(24(33-4)22-12-8-14-29(22)3)23(30)17-21(16-20-10-6-5-7-11-20)25(31)28-13-9-15-34-26(32)19(2)27;1-12-17(6)23(21(30-11)13-18(7)27)26(10)24(29)19(15(2)3)14-20(28)22(16(4)5)25(8)9/h5-7,10-11,18-19,21-22,24H,8-9,12-17,27H2,1-4H3,(H,28,31);15-17,19,21-23H,12-14H2,1-11H3/t18-,19-,21+,22-,24+;17-,19-,21+,22-,23-/m00/s1
• InChIKey: RWOREIVWCBGWJJ-LOQZTHJQSA-N
• XLogP: 5.62
• TPSA: 177.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 28
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	902.27
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R,5R,6R)-2-benzyl-6-methoxy-5-methyl-6-[(2S)-1-methylpyrrolidin-2-yl]-4-oxohexanoyl]amino]propyl (2S)-2-aminopropanoate;(2S,5S)-5-(dimethylamino)-N-[(3S,4S,5R)-5-methoxy-3-methyl-7-oxooctan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide?

The IUPAC name of 3-[[(2R,5R,6R)-2-benzyl-6-methoxy-5-methyl-6-[(2S)-1-methylpyrrolidin-2-yl]-4-oxohexanoyl]amino]propyl (2S)-2-aminopropanoate;(2S,5S)-5-(dimethylamino)-N-[(3S,4S,5R)-5-methoxy-3-methyl-7-oxooctan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide (CID 160749099) is 3-[[(2R,5R,6R)-2-benzyl-6-methoxy-5-methyl-6-[(2S)-1-methylpyrrolidin-2-yl]-4-oxohexanoyl]amino]propyl (2S)-2-aminopropanoate;(2S,5S)-5-(dimethylamino)-N-[(3S,4S,5R)-5-methoxy-3-methyl-7-oxooctan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide.

What is the SMILES notation for 3-[[(2R,5R,6R)-2-benzyl-6-methoxy-5-methyl-6-[(2S)-1-methylpyrrolidin-2-yl]-4-oxohexanoyl]amino]propyl (2S)-2-aminopropanoate;(2S,5S)-5-(dimethylamino)-N-[(3S,4S,5R)-5-methoxy-3-methyl-7-oxooctan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide?

The canonical SMILES for 3-[[(2R,5R,6R)-2-benzyl-6-methoxy-5-methyl-6-[(2S)-1-methylpyrrolidin-2-yl]-4-oxohexanoyl]amino]propyl (2S)-2-aminopropanoate;(2S,5S)-5-(dimethylamino)-N-[(3S,4S,5R)-5-methoxy-3-methyl-7-oxooctan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide is CC[C@H](C)[C@@H]([C@@H](CC(C)=O)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C)C(C)C.CO[C@H]([C@@H](C)C(=O)C[C@@H](Cc1ccccc1)C(=O)NCCCOC(=O)[C@H](C)N)[C@@H]1CCCN1C.

What is the InChIKey of 3-[[(2R,5R,6R)-2-benzyl-6-methoxy-5-methyl-6-[(2S)-1-methylpyrrolidin-2-yl]-4-oxohexanoyl]amino]propyl (2S)-2-aminopropanoate;(2S,5S)-5-(dimethylamino)-N-[(3S,4S,5R)-5-methoxy-3-methyl-7-oxooctan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide?

The InChIKey is RWOREIVWCBGWJJ-LOQZTHJQSA-N. The full InChI is InChI=1S/C26H41N3O5.C24H46N2O4/c1-18(24(33-4)22-12-8-14-29(22)3)23(30)17-21(16-20-10-6-5-7-11-20)25(31)28-13-9-15-34-26(32)19(2)27;1-12-17(6)23(21(30-11)13-18(7)27)26(10)24(29)19(15(2)3)14-20(28)22(16(4)5)25(8)9/h5-7,10-11,18-19,21-22,24H,8-9,12-17,27H2,1-4H3,(H,28,31);15-17,19,21-23H,12-14H2,1-11H3/t18-,19-,21+,22-,24+;17-,19-,21+,22-,23-/m00/s1.

What are the key properties of 3-[[(2R,5R,6R)-2-benzyl-6-methoxy-5-methyl-6-[(2S)-1-methylpyrrolidin-2-yl]-4-oxohexanoyl]amino]propyl (2S)-2-aminopropanoate;(2S,5S)-5-(dimethylamino)-N-[(3S,4S,5R)-5-methoxy-3-methyl-7-oxooctan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide?

3-[[(2R,5R,6R)-2-benzyl-6-methoxy-5-methyl-6-[(2S)-1-methylpyrrolidin-2-yl]-4-oxohexanoyl]amino]propyl (2S)-2-aminopropanoate;(2S,5S)-5-(dimethylamino)-N-[(3S,4S,5R)-5-methoxy-3-methyl-7-oxooctan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide has a molecular weight of 902.27 g/mol, XLogP of 5.62, 28 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2R,5R,6R)-2-benzyl-6-methoxy-5-methyl-6-[(2S)-1-methylpyrrolidin-2-yl]-4-oxohexanoyl]amino]propyl (2S)-2-aminopropanoate;(2S,5S)-5-(dimethylamino)-N-[(3S,4S,5R)-5-methoxy-3-methyl-7-oxooctan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide is sourced from PubChem (CID 160749099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).