(2S)-2-amino-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-dimethylbutanamide;tert-butyl N-[4-[2-[[(3S,6S)-6-[[(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]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]ethyl]phenyl]-N-methylcarbamate;tert-butyl N-methyl-N-[4-[2-[methyl-[(3S)-2-methyl-4-oxopentan-3-yl]amino]ethyl]phenyl]carbamate

C112H175N13O16S2 — CID 158236929

About (2S)-2-amino-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-dimethylbutanamide;tert-butyl N-[4-[2-[[(3S,6S)-6-[[(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]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]ethyl]phenyl]-N-methylcarbamate;tert-butyl N-methyl-N-[4-[2-[methyl-[(3S)-2-methyl-4-oxopentan-3-yl]amino]ethyl]phenyl]carbamate

(2S)-2-amino-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-dimethylbutanamide;tert-butyl N-[4-[2-[[(3S,6S)-6-[[(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]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]ethyl]phenyl]-N-methylcarbamate;tert-butyl N-methyl-N-[4-[2-[methyl-[(3S)-2-methyl-4-oxopentan-3-yl]amino]ethyl]phenyl]carbamate (PubChem CID 158236929) has the molecular formula C112H175N13O16S2 and a molecular weight of 2023.84 g/mol. Its IUPAC name is (2S)-2-amino-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-dimethylbutanamide;tert-butyl N-[4-[2-[[(3S,6S)-6-[[(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]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]ethyl]phenyl]-N-methylcarbamate;tert-butyl N-methyl-N-[4-[2-[methyl-[(3S)-2-methyl-4-oxopentan-3-yl]amino]ethyl]phenyl]carbamate.

Molecular Properties

• Compound Name: (2S)-2-amino-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-dimethylbutanamide;tert-butyl N-[4-[2-[[(3S,6S)-6-[[(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]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]ethyl]phenyl]-N-methylcarbamate;tert-butyl N-methyl-N-[4-[2-[methyl-[(3S)-2-methyl-4-oxopentan-3-yl]amino]ethyl]phenyl]carbamate
• PubChem CID: 158236929
• Molecular Formula: C112H175N13O16S2
• Molecular Weight: 2023.84 g/mol
• Exact Mass: 2022.27
• IUPAC Name: (2S)-2-amino-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-dimethylbutanamide;tert-butyl N-[4-[2-[[(3S,6S)-6-[[(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]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]ethyl]phenyl]-N-methylcarbamate;tert-butyl N-methyl-N-[4-[2-[methyl-[(3S)-2-methyl-4-oxopentan-3-yl]amino]ethyl]phenyl]carbamate
• SMILES: CC(=O)[C@H](C(C)C)N(C)CCc1ccc(N(C)C(=O)OC(C)(C)C)cc1.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](CC(=O)[C@H](C(C)C)N(C)CCc1ccc(N(C)C(=O)OC(C)(C)C)cc1)C(C)C.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](N)C(C)C
• InChI: InChI=1S/C56H86N6O8S.C35H55N5O5S.C21H34N2O3/c1-16-38(6)50(47(68-14)35-48(64)62-30-20-23-45(62)51(69-15)39(7)52(65)58-44(53-57-29-32-71-53)33-41-21-18-17-19-22-41)61(13)54(66)43(36(2)3)34-46(63)49(37(4)5)59(11)31-28-40-24-26-42(27-25-40)60(12)55(67)70-56(8,9)10;1-9-23(4)31(39(6)35(43)30(36)22(2)3)28(44-7)21-29(41)40-18-13-16-27(40)32(45-8)24(5)33(42)38-26(34-37-17-19-46-34)20-25-14-11-10-12-15-25;1-15(2)19(16(3)24)22(7)14-13-17-9-11-18(12-10-17)23(8)20(25)26-21(4,5)6/h17-19,21-22,24-27,29,32,36-39,43-45,47,49-51H,16,20,23,28,30-31,33-35H2,1-15H3,(H,58,65);10-12,14-15,17,19,22-24,26-28,30-32H,9,13,16,18,20-21,36H2,1-8H3,(H,38,42);9-12,15,19H,13-14H2,1-8H3/t38-,39+,43-,44-,45-,47+,49-,50-,51+;23-,24+,26-,27-,28+,30-,31-,32+;19-/m000/s1
• InChIKey: GFBPEHFPJQNXBI-LHJVMZFLSA-N
• XLogP: 17.86
• TPSA: 327.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 23
• Rotatable Bonds: 50
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2023.84
LogP ≤ 5	17.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-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-dimethylbutanamide;tert-butyl N-[4-[2-[[(3S,6S)-6-[[(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]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]ethyl]phenyl]-N-methylcarbamate;tert-butyl N-methyl-N-[4-[2-[methyl-[(3S)-2-methyl-4-oxopentan-3-yl]amino]ethyl]phenyl]carbamate?

The IUPAC name of (2S)-2-amino-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-dimethylbutanamide;tert-butyl N-[4-[2-[[(3S,6S)-6-[[(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]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]ethyl]phenyl]-N-methylcarbamate;tert-butyl N-methyl-N-[4-[2-[methyl-[(3S)-2-methyl-4-oxopentan-3-yl]amino]ethyl]phenyl]carbamate (CID 158236929) is (2S)-2-amino-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-dimethylbutanamide;tert-butyl N-[4-[2-[[(3S,6S)-6-[[(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]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]ethyl]phenyl]-N-methylcarbamate;tert-butyl N-methyl-N-[4-[2-[methyl-[(3S)-2-methyl-4-oxopentan-3-yl]amino]ethyl]phenyl]carbamate.

What is the SMILES notation for (2S)-2-amino-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-dimethylbutanamide;tert-butyl N-[4-[2-[[(3S,6S)-6-[[(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]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]ethyl]phenyl]-N-methylcarbamate;tert-butyl N-methyl-N-[4-[2-[methyl-[(3S)-2-methyl-4-oxopentan-3-yl]amino]ethyl]phenyl]carbamate?

The canonical SMILES for (2S)-2-amino-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-dimethylbutanamide;tert-butyl N-[4-[2-[[(3S,6S)-6-[[(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]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]ethyl]phenyl]-N-methylcarbamate;tert-butyl N-methyl-N-[4-[2-[methyl-[(3S)-2-methyl-4-oxopentan-3-yl]amino]ethyl]phenyl]carbamate is CC(=O)[C@H](C(C)C)N(C)CCc1ccc(N(C)C(=O)OC(C)(C)C)cc1.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](CC(=O)[C@H](C(C)C)N(C)CCc1ccc(N(C)C(=O)OC(C)(C)C)cc1)C(C)C.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](N)C(C)C.

What is the InChIKey of (2S)-2-amino-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-dimethylbutanamide;tert-butyl N-[4-[2-[[(3S,6S)-6-[[(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]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]ethyl]phenyl]-N-methylcarbamate;tert-butyl N-methyl-N-[4-[2-[methyl-[(3S)-2-methyl-4-oxopentan-3-yl]amino]ethyl]phenyl]carbamate?

The InChIKey is GFBPEHFPJQNXBI-LHJVMZFLSA-N. The full InChI is InChI=1S/C56H86N6O8S.C35H55N5O5S.C21H34N2O3/c1-16-38(6)50(47(68-14)35-48(64)62-30-20-23-45(62)51(69-15)39(7)52(65)58-44(53-57-29-32-71-53)33-41-21-18-17-19-22-41)61(13)54(66)43(36(2)3)34-46(63)49(37(4)5)59(11)31-28-40-24-26-42(27-25-40)60(12)55(67)70-56(8,9)10;1-9-23(4)31(39(6)35(43)30(36)22(2)3)28(44-7)21-29(41)40-18-13-16-27(40)32(45-8)24(5)33(42)38-26(34-37-17-19-46-34)20-25-14-11-10-12-15-25;1-15(2)19(16(3)24)22(7)14-13-17-9-11-18(12-10-17)23(8)20(25)26-21(4,5)6/h17-19,21-22,24-27,29,32,36-39,43-45,47,49-51H,16,20,23,28,30-31,33-35H2,1-15H3,(H,58,65);10-12,14-15,17,19,22-24,26-28,30-32H,9,13,16,18,20-21,36H2,1-8H3,(H,38,42);9-12,15,19H,13-14H2,1-8H3/t38-,39+,43-,44-,45-,47+,49-,50-,51+;23-,24+,26-,27-,28+,30-,31-,32+;19-/m000/s1.

What are the key properties of (2S)-2-amino-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-dimethylbutanamide;tert-butyl N-[4-[2-[[(3S,6S)-6-[[(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]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]ethyl]phenyl]-N-methylcarbamate;tert-butyl N-methyl-N-[4-[2-[methyl-[(3S)-2-methyl-4-oxopentan-3-yl]amino]ethyl]phenyl]carbamate?

(2S)-2-amino-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-dimethylbutanamide;tert-butyl N-[4-[2-[[(3S,6S)-6-[[(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]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]ethyl]phenyl]-N-methylcarbamate;tert-butyl N-methyl-N-[4-[2-[methyl-[(3S)-2-methyl-4-oxopentan-3-yl]amino]ethyl]phenyl]carbamate has a molecular weight of 2023.84 g/mol, XLogP of 17.86, 50 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-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-dimethylbutanamide;tert-butyl N-[4-[2-[[(3S,6S)-6-[[(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]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]ethyl]phenyl]-N-methylcarbamate;tert-butyl N-methyl-N-[4-[2-[methyl-[(3S)-2-methyl-4-oxopentan-3-yl]amino]ethyl]phenyl]carbamate is sourced from PubChem (CID 158236929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).