N-[(3R,4S,5S)-1-[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]-N,3-dimethyl-2-(pyrimidin-2-ylamino)butanamide

C37H58N6O6 — CID 134562702

About N-[(3R,4S,5S)-1-[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]-N,3-dimethyl-2-(pyrimidin-2-ylamino)butanamide

N-[(3R,4S,5S)-1-[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]-N,3-dimethyl-2-(pyrimidin-2-ylamino)butanamide (PubChem CID 134562702) has the molecular formula C37H58N6O6 and a molecular weight of 682.91 g/mol. Its IUPAC name is N-[(3R,4S,5S)-1-[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]-N,3-dimethyl-2-(pyrimidin-2-ylamino)butanamide.

Molecular Properties

• Compound Name: N-[(3R,4S,5S)-1-[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]-N,3-dimethyl-2-(pyrimidin-2-ylamino)butanamide
• PubChem CID: 134562702
• Molecular Formula: C37H58N6O6
• Molecular Weight: 682.91 g/mol
• Exact Mass: 682.44
• IUPAC Name: N-[(3R,4S,5S)-1-[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]-N,3-dimethyl-2-(pyrimidin-2-ylamino)butanamide
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCCC1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)C(Nc1ncccn1)C(C)C
• InChI: InChI=1S/C37H58N6O6/c1-10-24(4)32(42(7)36(47)31(23(2)3)41-37-38-19-15-20-39-37)29(48-8)22-30(44)43-21-14-18-28(43)34(49-9)25(5)35(46)40-26(6)33(45)27-16-12-11-13-17-27/h11-13,15-17,19-20,23-26,28-29,31-34,45H,10,14,18,21-22H2,1-9H3,(H,40,46)(H,38,39,41)/t24-,25+,26+,28?,29+,31?,32-,33+,34+/m0/s1
• InChIKey: AURIGMPCVBOZTJ-CLZIOIGSSA-N
• XLogP: 4.07
• TPSA: 146.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	682.91
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S,5S)-1-[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]-N,3-dimethyl-2-(pyrimidin-2-ylamino)butanamide?

The IUPAC name of N-[(3R,4S,5S)-1-[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]-N,3-dimethyl-2-(pyrimidin-2-ylamino)butanamide (CID 134562702) is N-[(3R,4S,5S)-1-[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]-N,3-dimethyl-2-(pyrimidin-2-ylamino)butanamide.

What is the SMILES notation for N-[(3R,4S,5S)-1-[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]-N,3-dimethyl-2-(pyrimidin-2-ylamino)butanamide?

The canonical SMILES for N-[(3R,4S,5S)-1-[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]-N,3-dimethyl-2-(pyrimidin-2-ylamino)butanamide is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCCC1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)C(Nc1ncccn1)C(C)C.

What is the InChIKey of N-[(3R,4S,5S)-1-[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]-N,3-dimethyl-2-(pyrimidin-2-ylamino)butanamide?

The InChIKey is AURIGMPCVBOZTJ-CLZIOIGSSA-N. The full InChI is InChI=1S/C37H58N6O6/c1-10-24(4)32(42(7)36(47)31(23(2)3)41-37-38-19-15-20-39-37)29(48-8)22-30(44)43-21-14-18-28(43)34(49-9)25(5)35(46)40-26(6)33(45)27-16-12-11-13-17-27/h11-13,15-17,19-20,23-26,28-29,31-34,45H,10,14,18,21-22H2,1-9H3,(H,40,46)(H,38,39,41)/t24-,25+,26+,28?,29+,31?,32-,33+,34+/m0/s1.

What are the key properties of N-[(3R,4S,5S)-1-[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]-N,3-dimethyl-2-(pyrimidin-2-ylamino)butanamide?

N-[(3R,4S,5S)-1-[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]-N,3-dimethyl-2-(pyrimidin-2-ylamino)butanamide has a molecular weight of 682.91 g/mol, XLogP of 4.07, 18 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R,4S,5S)-1-[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]-N,3-dimethyl-2-(pyrimidin-2-ylamino)butanamide is sourced from PubChem (CID 134562702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).