(2S)-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-[[2-methyl-2-(propan-2-ylamino)propanoyl]amino]butanamide

C42H68N6O6S — CID 152799602

About (2S)-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-[[2-methyl-2-(propan-2-ylamino)propanoyl]amino]butanamide

(2S)-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-[[2-methyl-2-(propan-2-ylamino)propanoyl]amino]butanamide (PubChem CID 152799602) has the molecular formula C42H68N6O6S and a molecular weight of 785.11 g/mol. Its IUPAC name is (2S)-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-[[2-methyl-2-(propan-2-ylamino)propanoyl]amino]butanamide.

Molecular Properties

• Compound Name: (2S)-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-[[2-methyl-2-(propan-2-ylamino)propanoyl]amino]butanamide
• PubChem CID: 152799602
• Molecular Formula: C42H68N6O6S
• Molecular Weight: 785.11 g/mol
• Exact Mass: 784.49
• IUPAC Name: (2S)-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-[[2-methyl-2-(propan-2-ylamino)propanoyl]amino]butanamide
• 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](Cc1ccccc1)c1nccs1)OC)N(C)C(=O)[C@@H](NC(=O)C(C)(C)NC(C)C)C(C)C
• InChI: InChI=1S/C42H68N6O6S/c1-13-28(6)36(47(10)40(51)35(26(2)3)45-41(52)42(8,9)46-27(4)5)33(53-11)25-34(49)48-22-17-20-32(48)37(54-12)29(7)38(50)44-31(39-43-21-23-55-39)24-30-18-15-14-16-19-30/h14-16,18-19,21,23,26-29,31-33,35-37,46H,13,17,20,22,24-25H2,1-12H3,(H,44,50)(H,45,52)/t28-,29+,31-,32-,33+,35-,36-,37+/m0/s1
• InChIKey: SNCRIHJWUPVJJO-LUWJBFROSA-N
• XLogP: 5.38
• TPSA: 142.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.11
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-[[2-methyl-2-(propan-2-ylamino)propanoyl]amino]butanamide?

The IUPAC name of (2S)-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-[[2-methyl-2-(propan-2-ylamino)propanoyl]amino]butanamide (CID 152799602) is (2S)-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-[[2-methyl-2-(propan-2-ylamino)propanoyl]amino]butanamide.

What is the SMILES notation for (2S)-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-[[2-methyl-2-(propan-2-ylamino)propanoyl]amino]butanamide?

The canonical SMILES for (2S)-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-[[2-methyl-2-(propan-2-ylamino)propanoyl]amino]butanamide 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](Cc1ccccc1)c1nccs1)OC)N(C)C(=O)[C@@H](NC(=O)C(C)(C)NC(C)C)C(C)C.

What is the InChIKey of (2S)-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-[[2-methyl-2-(propan-2-ylamino)propanoyl]amino]butanamide?

The InChIKey is SNCRIHJWUPVJJO-LUWJBFROSA-N. The full InChI is InChI=1S/C42H68N6O6S/c1-13-28(6)36(47(10)40(51)35(26(2)3)45-41(52)42(8,9)46-27(4)5)33(53-11)25-34(49)48-22-17-20-32(48)37(54-12)29(7)38(50)44-31(39-43-21-23-55-39)24-30-18-15-14-16-19-30/h14-16,18-19,21,23,26-29,31-33,35-37,46H,13,17,20,22,24-25H2,1-12H3,(H,44,50)(H,45,52)/t28-,29+,31-,32-,33+,35-,36-,37+/m0/s1.

What are the key properties of (2S)-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-[[2-methyl-2-(propan-2-ylamino)propanoyl]amino]butanamide?

(2S)-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-[[2-methyl-2-(propan-2-ylamino)propanoyl]amino]butanamide has a molecular weight of 785.11 g/mol, XLogP of 5.38, 21 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-[[2-methyl-2-(propan-2-ylamino)propanoyl]amino]butanamide is sourced from PubChem (CID 152799602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).