(2S)-N-[(2S)-1-[[(3R,4S,5S)-1-[(2S,4R)-2-[(1R,2R)-3-[[(2S)-1-(cyclopropylsulfonylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]-4-hydroxypyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide

C42H70N6O10S — CID 118087205

About (2S)-N-[(2S)-1-[[(3R,4S,5S)-1-[(2S,4R)-2-[(1R,2R)-3-[[(2S)-1-(cyclopropylsulfonylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]-4-hydroxypyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide

(2S)-N-[(2S)-1-[[(3R,4S,5S)-1-[(2S,4R)-2-[(1R,2R)-3-[[(2S)-1-(cyclopropylsulfonylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]-4-hydroxypyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide (PubChem CID 118087205) has the molecular formula C42H70N6O10S and a molecular weight of 851.12 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[[(3R,4S,5S)-1-[(2S,4R)-2-[(1R,2R)-3-[[(2S)-1-(cyclopropylsulfonylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]-4-hydroxypyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-[[(3R,4S,5S)-1-[(2S,4R)-2-[(1R,2R)-3-[[(2S)-1-(cyclopropylsulfonylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]-4-hydroxypyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide
• PubChem CID: 118087205
• Molecular Formula: C42H70N6O10S
• Molecular Weight: 851.12 g/mol
• Exact Mass: 850.49
• IUPAC Name: (2S)-N-[(2S)-1-[[(3R,4S,5S)-1-[(2S,4R)-2-[(1R,2R)-3-[[(2S)-1-(cyclopropylsulfonylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]-4-hydroxypyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1C[C@H](O)C[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NS(=O)(=O)C1CC1)OC)N(C)C(=O)[C@@H](NC(=O)[C@@H](NC)C(C)C)C(C)C
• InChI: InChI=1S/C42H70N6O10S/c1-12-26(6)37(47(9)42(54)36(25(4)5)45-41(53)35(43-8)24(2)3)33(57-10)22-34(50)48-23-29(49)21-32(48)38(58-11)27(7)39(51)44-31(20-28-16-14-13-15-17-28)40(52)46-59(55,56)30-18-19-30/h13-17,24-27,29-33,35-38,43,49H,12,18-23H2,1-11H3,(H,44,51)(H,45,53)(H,46,52)/t26-,27+,29+,31-,32-,33+,35-,36-,37-,38+/m0/s1
• InChIKey: JAVFOCYWQPMXQZ-UEEHAMPGSA-N
• XLogP: 1.60
• TPSA: 212.78 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 23
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	851.12
LogP ≤ 5	1.60
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[[(3R,4S,5S)-1-[(2S,4R)-2-[(1R,2R)-3-[[(2S)-1-(cyclopropylsulfonylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]-4-hydroxypyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide?

The IUPAC name of (2S)-N-[(2S)-1-[[(3R,4S,5S)-1-[(2S,4R)-2-[(1R,2R)-3-[[(2S)-1-(cyclopropylsulfonylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]-4-hydroxypyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide (CID 118087205) is (2S)-N-[(2S)-1-[[(3R,4S,5S)-1-[(2S,4R)-2-[(1R,2R)-3-[[(2S)-1-(cyclopropylsulfonylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]-4-hydroxypyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide.

What is the SMILES notation for (2S)-N-[(2S)-1-[[(3R,4S,5S)-1-[(2S,4R)-2-[(1R,2R)-3-[[(2S)-1-(cyclopropylsulfonylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]-4-hydroxypyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide?

The canonical SMILES for (2S)-N-[(2S)-1-[[(3R,4S,5S)-1-[(2S,4R)-2-[(1R,2R)-3-[[(2S)-1-(cyclopropylsulfonylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]-4-hydroxypyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1C[C@H](O)C[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NS(=O)(=O)C1CC1)OC)N(C)C(=O)[C@@H](NC(=O)[C@@H](NC)C(C)C)C(C)C.

What is the InChIKey of (2S)-N-[(2S)-1-[[(3R,4S,5S)-1-[(2S,4R)-2-[(1R,2R)-3-[[(2S)-1-(cyclopropylsulfonylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]-4-hydroxypyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide?

The InChIKey is JAVFOCYWQPMXQZ-UEEHAMPGSA-N. The full InChI is InChI=1S/C42H70N6O10S/c1-12-26(6)37(47(9)42(54)36(25(4)5)45-41(53)35(43-8)24(2)3)33(57-10)22-34(50)48-23-29(49)21-32(48)38(58-11)27(7)39(51)44-31(20-28-16-14-13-15-17-28)40(52)46-59(55,56)30-18-19-30/h13-17,24-27,29-33,35-38,43,49H,12,18-23H2,1-11H3,(H,44,51)(H,45,53)(H,46,52)/t26-,27+,29+,31-,32-,33+,35-,36-,37-,38+/m0/s1.

What are the key properties of (2S)-N-[(2S)-1-[[(3R,4S,5S)-1-[(2S,4R)-2-[(1R,2R)-3-[[(2S)-1-(cyclopropylsulfonylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]-4-hydroxypyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide?

(2S)-N-[(2S)-1-[[(3R,4S,5S)-1-[(2S,4R)-2-[(1R,2R)-3-[[(2S)-1-(cyclopropylsulfonylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]-4-hydroxypyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide has a molecular weight of 851.12 g/mol, XLogP of 1.60, 23 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-[[(3R,4S,5S)-1-[(2S,4R)-2-[(1R,2R)-3-[[(2S)-1-(cyclopropylsulfonylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]-4-hydroxypyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide is sourced from PubChem (CID 118087205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).