(2R)-N-[(2S)-1-[[(3S,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2,4-dimethylpiperazine-1-carboxamide

C40H68N6O7 — CID 118577522

About (2R)-N-[(2S)-1-[[(3S,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2,4-dimethylpiperazine-1-carboxamide

(2R)-N-[(2S)-1-[[(3S,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2,4-dimethylpiperazine-1-carboxamide (PubChem CID 118577522) has the molecular formula C40H68N6O7 and a molecular weight of 745.02 g/mol. Its IUPAC name is (2R)-N-[(2S)-1-[[(3S,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2,4-dimethylpiperazine-1-carboxamide.

Molecular Properties

• Compound Name: (2R)-N-[(2S)-1-[[(3S,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2,4-dimethylpiperazine-1-carboxamide
• PubChem CID: 118577522
• Molecular Formula: C40H68N6O7
• Molecular Weight: 745.02 g/mol
• Exact Mass: 744.51
• IUPAC Name: (2R)-N-[(2S)-1-[[(3S,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2,4-dimethylpiperazine-1-carboxamide
• SMILES: CC[C@H](C)[C@@H]([C@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](CO)Cc1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)N1CCN(C)C[C@H]1C)C(C)C
• InChI: InChI=1S/C40H68N6O7/c1-11-27(4)36(44(8)39(50)35(26(2)3)42-40(51)45-21-20-43(7)24-28(45)5)33(52-9)23-34(48)46-19-15-18-32(46)37(53-10)29(6)38(49)41-31(25-47)22-30-16-13-12-14-17-30/h12-14,16-17,26-29,31-33,35-37,47H,11,15,18-25H2,1-10H3,(H,41,49)(H,42,51)/t27-,28+,29+,31-,32-,33-,35-,36-,37+/m0/s1
• InChIKey: OEACFZSXTVWMPP-JDDHVKGKSA-N
• XLogP: 3.00
• TPSA: 143.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	745.02
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2R)-N-[(2S)-1-[[(3S,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2,4-dimethylpiperazine-1-carboxamide (CID 118577522) is (2R)-N-[(2S)-1-[[(3S,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2,4-dimethylpiperazine-1-carboxamide.

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

The canonical SMILES for (2R)-N-[(2S)-1-[[(3S,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2,4-dimethylpiperazine-1-carboxamide is CC[C@H](C)[C@@H]([C@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](CO)Cc1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)N1CCN(C)C[C@H]1C)C(C)C.

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

The InChIKey is OEACFZSXTVWMPP-JDDHVKGKSA-N. The full InChI is InChI=1S/C40H68N6O7/c1-11-27(4)36(44(8)39(50)35(26(2)3)42-40(51)45-21-20-43(7)24-28(45)5)33(52-9)23-34(48)46-19-15-18-32(46)37(53-10)29(6)38(49)41-31(25-47)22-30-16-13-12-14-17-30/h12-14,16-17,26-29,31-33,35-37,47H,11,15,18-25H2,1-10H3,(H,41,49)(H,42,51)/t27-,28+,29+,31-,32-,33-,35-,36-,37+/m0/s1.

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

(2R)-N-[(2S)-1-[[(3S,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2,4-dimethylpiperazine-1-carboxamide has a molecular weight of 745.02 g/mol, XLogP of 3.00, 18 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2S)-1-[[(3S,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2,4-dimethylpiperazine-1-carboxamide is sourced from PubChem (CID 118577522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).