3-butan-2-yl-6-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-4-methoxy-N-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]-6-oxo-2-propan-2-ylhexanamide

C39H67N5O7 — CID 175851357

About 3-butan-2-yl-6-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-4-methoxy-N-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]-6-oxo-2-propan-2-ylhexanamide

3-butan-2-yl-6-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-4-methoxy-N-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]-6-oxo-2-propan-2-ylhexanamide (PubChem CID 175851357) has the molecular formula C39H67N5O7 and a molecular weight of 717.99 g/mol. Its IUPAC name is 3-butan-2-yl-6-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-4-methoxy-N-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]-6-oxo-2-propan-2-ylhexanamide.

Molecular Properties

• Compound Name: 3-butan-2-yl-6-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-4-methoxy-N-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]-6-oxo-2-propan-2-ylhexanamide
• PubChem CID: 175851357
• Molecular Formula: C39H67N5O7
• Molecular Weight: 717.99 g/mol
• Exact Mass: 717.50
• IUPAC Name: 3-butan-2-yl-6-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-4-methoxy-N-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]-6-oxo-2-propan-2-ylhexanamide
• SMILES: CCC(C)C(C(CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1)OC)C(NC(=O)[C@@H](NC)C(C)C)(C(=O)NC)C(C)C
• InChI: InChI=1S/C39H67N5O7/c1-13-25(6)32(39(24(4)5,38(49)41-10)43-37(48)33(40-9)23(2)3)30(50-11)22-31(45)44-21-17-20-29(44)35(51-12)26(7)36(47)42-27(8)34(46)28-18-15-14-16-19-28/h14-16,18-19,23-27,29-30,32-35,40,46H,13,17,20-22H2,1-12H3,(H,41,49)(H,42,47)(H,43,48)/t25?,26-,27-,29+,30?,32?,33+,34-,35-,39?/m1/s1
• InChIKey: HTGUUDLBGSFVSY-HPCGUHIVSA-N
• XLogP: 3.44
• TPSA: 158.33 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	717.99
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-6-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-4-methoxy-N-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]-6-oxo-2-propan-2-ylhexanamide?

The IUPAC name of 3-butan-2-yl-6-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-4-methoxy-N-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]-6-oxo-2-propan-2-ylhexanamide (CID 175851357) is 3-butan-2-yl-6-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-4-methoxy-N-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]-6-oxo-2-propan-2-ylhexanamide.

What is the SMILES notation for 3-butan-2-yl-6-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-4-methoxy-N-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]-6-oxo-2-propan-2-ylhexanamide?

The canonical SMILES for 3-butan-2-yl-6-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-4-methoxy-N-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]-6-oxo-2-propan-2-ylhexanamide is CCC(C)C(C(CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1)OC)C(NC(=O)[C@@H](NC)C(C)C)(C(=O)NC)C(C)C.

What is the InChIKey of 3-butan-2-yl-6-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-4-methoxy-N-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]-6-oxo-2-propan-2-ylhexanamide?

The InChIKey is HTGUUDLBGSFVSY-HPCGUHIVSA-N. The full InChI is InChI=1S/C39H67N5O7/c1-13-25(6)32(39(24(4)5,38(49)41-10)43-37(48)33(40-9)23(2)3)30(50-11)22-31(45)44-21-17-20-29(44)35(51-12)26(7)36(47)42-27(8)34(46)28-18-15-14-16-19-28/h14-16,18-19,23-27,29-30,32-35,40,46H,13,17,20-22H2,1-12H3,(H,41,49)(H,42,47)(H,43,48)/t25?,26-,27-,29+,30?,32?,33+,34-,35-,39?/m1/s1.

What are the key properties of 3-butan-2-yl-6-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-4-methoxy-N-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]-6-oxo-2-propan-2-ylhexanamide?

3-butan-2-yl-6-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-4-methoxy-N-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]-6-oxo-2-propan-2-ylhexanamide has a molecular weight of 717.99 g/mol, XLogP of 3.44, 20 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-butan-2-yl-6-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-4-methoxy-N-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]-6-oxo-2-propan-2-ylhexanamide is sourced from PubChem (CID 175851357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).