(2R,5R)-N-[(3R,4R)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-6-methyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide

C39H66N4O7 — CID 10055541

About (2R,5R)-N-[(3R,4R)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-6-methyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide

(2R,5R)-N-[(3R,4R)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-6-methyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide (PubChem CID 10055541) has the molecular formula C39H66N4O7 and a molecular weight of 702.98 g/mol. Its IUPAC name is (2R,5R)-N-[(3R,4R)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-6-methyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide.

Molecular Properties

• Compound Name: (2R,5R)-N-[(3R,4R)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-6-methyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide
• PubChem CID: 10055541
• Molecular Formula: C39H66N4O7
• Molecular Weight: 702.98 g/mol
• Exact Mass: 702.49
• IUPAC Name: (2R,5R)-N-[(3R,4R)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-6-methyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide
• SMILES: CCC(C)[C@@H](NC(=O)[C@H](CC(=O)[C@H](NC)C(C)C)C(C)C)[C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1)OC
• InChI: InChI=1S/C39H66N4O7/c1-12-25(6)35(42-39(48)29(23(2)3)21-31(44)34(40-9)24(4)5)32(49-10)22-33(45)43-20-16-19-30(43)37(50-11)26(7)38(47)41-27(8)36(46)28-17-14-13-15-18-28/h13-15,17-18,23-27,29-30,32,34-37,40,46H,12,16,19-22H2,1-11H3,(H,41,47)(H,42,48)/t25?,26-,27-,29-,30+,32-,34-,35-,36-,37-/m1/s1
• InChIKey: HWMBSNOSJMGUND-VEUOIZEESA-N
• XLogP: 4.28
• TPSA: 146.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	702.98
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-N-[(3R,4R)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-6-methyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide?

The IUPAC name of (2R,5R)-N-[(3R,4R)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-6-methyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide (CID 10055541) is (2R,5R)-N-[(3R,4R)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-6-methyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide.

What is the SMILES notation for (2R,5R)-N-[(3R,4R)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-6-methyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide?

The canonical SMILES for (2R,5R)-N-[(3R,4R)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-6-methyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide is CCC(C)[C@@H](NC(=O)[C@H](CC(=O)[C@H](NC)C(C)C)C(C)C)[C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1)OC.

What is the InChIKey of (2R,5R)-N-[(3R,4R)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-6-methyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide?

The InChIKey is HWMBSNOSJMGUND-VEUOIZEESA-N. The full InChI is InChI=1S/C39H66N4O7/c1-12-25(6)35(42-39(48)29(23(2)3)21-31(44)34(40-9)24(4)5)32(49-10)22-33(45)43-20-16-19-30(43)37(50-11)26(7)38(47)41-27(8)36(46)28-17-14-13-15-18-28/h13-15,17-18,23-27,29-30,32,34-37,40,46H,12,16,19-22H2,1-11H3,(H,41,47)(H,42,48)/t25?,26-,27-,29-,30+,32-,34-,35-,36-,37-/m1/s1.

What are the key properties of (2R,5R)-N-[(3R,4R)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-6-methyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide?

(2R,5R)-N-[(3R,4R)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-6-methyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide has a molecular weight of 702.98 g/mol, XLogP of 4.28, 21 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5R)-N-[(3R,4R)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-6-methyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide is sourced from PubChem (CID 10055541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).