(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-[[(2S)-3-methyl-2-[methyl-[(4-propan-2-yloxyphenyl)methyl]amino]butanoyl]amino]butanamide

C51H78N6O7S — CID 126596047

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-[[(2S)-3-methyl-2-[methyl-[(4-propan-2-yloxyphenyl)methyl]amino]butanoyl]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-[[(2S)-3-methyl-2-[methyl-[(4-propan-2-yloxyphenyl)methyl]amino]butanoyl]amino]butanamide (PubChem CID 126596047) has the molecular formula C51H78N6O7S and a molecular weight of 919.29 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-[[(2S)-3-methyl-2-[methyl-[(4-propan-2-yloxyphenyl)methyl]amino]butanoyl]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-[[(2S)-3-methyl-2-[methyl-[(4-propan-2-yloxyphenyl)methyl]amino]butanoyl]amino]butanamide
• PubChem CID: 126596047
• Molecular Formula: C51H78N6O7S
• Molecular Weight: 919.29 g/mol
• Exact Mass: 918.57
• 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-[[(2S)-3-methyl-2-[methyl-[(4-propan-2-yloxyphenyl)methyl]amino]butanoyl]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@H](C(C)C)N(C)Cc1ccc(OC(C)C)cc1)C(C)C
• InChI: InChI=1S/C51H78N6O7S/c1-14-35(8)46(56(11)51(61)44(32(2)3)54-49(60)45(33(4)5)55(10)31-38-22-24-39(25-23-38)64-34(6)7)42(62-12)30-43(58)57-27-18-21-41(57)47(63-13)36(9)48(59)53-40(50-52-26-28-65-50)29-37-19-16-15-17-20-37/h15-17,19-20,22-26,28,32-36,40-42,44-47H,14,18,21,27,29-31H2,1-13H3,(H,53,59)(H,54,60)/t35-,36+,40-,41-,42+,44-,45-,46-,47+/m0/s1
• InChIKey: IFYCGJYXWGJPHW-QWGCCPLYSA-N
• XLogP: 7.55
• TPSA: 142.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 25
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	919.29
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-[[(2S)-3-methyl-2-[methyl-[(4-propan-2-yloxyphenyl)methyl]amino]butanoyl]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-[[(2S)-3-methyl-2-[methyl-[(4-propan-2-yloxyphenyl)methyl]amino]butanoyl]amino]butanamide (CID 126596047) 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-[[(2S)-3-methyl-2-[methyl-[(4-propan-2-yloxyphenyl)methyl]amino]butanoyl]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-[[(2S)-3-methyl-2-[methyl-[(4-propan-2-yloxyphenyl)methyl]amino]butanoyl]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-[[(2S)-3-methyl-2-[methyl-[(4-propan-2-yloxyphenyl)methyl]amino]butanoyl]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@H](C(C)C)N(C)Cc1ccc(OC(C)C)cc1)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-[[(2S)-3-methyl-2-[methyl-[(4-propan-2-yloxyphenyl)methyl]amino]butanoyl]amino]butanamide?

The InChIKey is IFYCGJYXWGJPHW-QWGCCPLYSA-N. The full InChI is InChI=1S/C51H78N6O7S/c1-14-35(8)46(56(11)51(61)44(32(2)3)54-49(60)45(33(4)5)55(10)31-38-22-24-39(25-23-38)64-34(6)7)42(62-12)30-43(58)57-27-18-21-41(57)47(63-13)36(9)48(59)53-40(50-52-26-28-65-50)29-37-19-16-15-17-20-37/h15-17,19-20,22-26,28,32-36,40-42,44-47H,14,18,21,27,29-31H2,1-13H3,(H,53,59)(H,54,60)/t35-,36+,40-,41-,42+,44-,45-,46-,47+/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-[[(2S)-3-methyl-2-[methyl-[(4-propan-2-yloxyphenyl)methyl]amino]butanoyl]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-[[(2S)-3-methyl-2-[methyl-[(4-propan-2-yloxyphenyl)methyl]amino]butanoyl]amino]butanamide has a molecular weight of 919.29 g/mol, XLogP of 7.55, 25 rotatable bonds, 2 hydrogen bond donors, and 10 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-[[(2S)-3-methyl-2-[methyl-[(4-propan-2-yloxyphenyl)methyl]amino]butanoyl]amino]butanamide is sourced from PubChem (CID 126596047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).