(2S)-2-[[(3R,4S,5S)-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]amino]-N,3-dimethylbutanamide

C33H56N4O6 — CID 140608095

About (2S)-2-[[(3R,4S,5S)-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]amino]-N,3-dimethylbutanamide

(2S)-2-[[(3R,4S,5S)-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]amino]-N,3-dimethylbutanamide (PubChem CID 140608095) has the molecular formula C33H56N4O6 and a molecular weight of 604.83 g/mol. Its IUPAC name is (2S)-2-[[(3R,4S,5S)-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]amino]-N,3-dimethylbutanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(3R,4S,5S)-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]amino]-N,3-dimethylbutanamide
• PubChem CID: 140608095
• Molecular Formula: C33H56N4O6
• Molecular Weight: 604.83 g/mol
• Exact Mass: 604.42
• IUPAC Name: (2S)-2-[[(3R,4S,5S)-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]amino]-N,3-dimethylbutanamide
• SMILES: CC[C@H](C)[C@H](NC(C(=O)NC)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/C33H56N4O6/c1-10-21(4)29(36-28(20(2)3)33(41)34-7)26(42-8)19-27(38)37-18-14-17-25(37)31(43-9)22(5)32(40)35-23(6)30(39)24-15-12-11-13-16-24/h11-13,15-16,20-23,25-26,28-31,36,39H,10,14,17-19H2,1-9H3,(H,34,41)(H,35,40)/t21-,22+,23+,25-,26+,28?,29-,30+,31+/m0/s1
• InChIKey: CDTWJVYEQHGUSA-LMCJTOHFSA-N
• XLogP: 3.05
• TPSA: 129.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.83
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3R,4S,5S)-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]amino]-N,3-dimethylbutanamide?

The IUPAC name of (2S)-2-[[(3R,4S,5S)-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]amino]-N,3-dimethylbutanamide (CID 140608095) is (2S)-2-[[(3R,4S,5S)-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]amino]-N,3-dimethylbutanamide.

What is the SMILES notation for (2S)-2-[[(3R,4S,5S)-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]amino]-N,3-dimethylbutanamide?

The canonical SMILES for (2S)-2-[[(3R,4S,5S)-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]amino]-N,3-dimethylbutanamide is CC[C@H](C)[C@H](NC(C(=O)NC)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 (2S)-2-[[(3R,4S,5S)-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]amino]-N,3-dimethylbutanamide?

The InChIKey is CDTWJVYEQHGUSA-LMCJTOHFSA-N. The full InChI is InChI=1S/C33H56N4O6/c1-10-21(4)29(36-28(20(2)3)33(41)34-7)26(42-8)19-27(38)37-18-14-17-25(37)31(43-9)22(5)32(40)35-23(6)30(39)24-15-12-11-13-16-24/h11-13,15-16,20-23,25-26,28-31,36,39H,10,14,17-19H2,1-9H3,(H,34,41)(H,35,40)/t21-,22+,23+,25-,26+,28?,29-,30+,31+/m0/s1.

What are the key properties of (2S)-2-[[(3R,4S,5S)-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]amino]-N,3-dimethylbutanamide?

(2S)-2-[[(3R,4S,5S)-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]amino]-N,3-dimethylbutanamide has a molecular weight of 604.83 g/mol, XLogP of 3.05, 17 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(3R,4S,5S)-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]amino]-N,3-dimethylbutanamide is sourced from PubChem (CID 140608095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).