(2S)-N-[(3R)-1-[(2S)-2-[(2R)-3-[[(Z,1S)-3-ethenyl-1-(1,3-thiazol-2-yl)pent-3-enyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-[ethyl(methyl)amino]-3-methylbutanoyl]amino]-N,3-dimethylbutanamide;molecular hydrogen;propane

C45H84N6O6S — CID 156651219

About (2S)-N-[(3R)-1-[(2S)-2-[(2R)-3-[[(Z,1S)-3-ethenyl-1-(1,3-thiazol-2-yl)pent-3-enyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-[ethyl(methyl)amino]-3-methylbutanoyl]amino]-N,3-dimethylbutanamide;molecular hydrogen;propane

(2S)-N-[(3R)-1-[(2S)-2-[(2R)-3-[[(Z,1S)-3-ethenyl-1-(1,3-thiazol-2-yl)pent-3-enyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-[ethyl(methyl)amino]-3-methylbutanoyl]amino]-N,3-dimethylbutanamide;molecular hydrogen;propane (PubChem CID 156651219) has the molecular formula C45H84N6O6S and a molecular weight of 837.27 g/mol. Its IUPAC name is (2S)-N-[(3R)-1-[(2S)-2-[(2R)-3-[[(Z,1S)-3-ethenyl-1-(1,3-thiazol-2-yl)pent-3-enyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-[ethyl(methyl)amino]-3-methylbutanoyl]amino]-N,3-dimethylbutanamide;molecular hydrogen;propane.

Molecular Properties

• Compound Name: (2S)-N-[(3R)-1-[(2S)-2-[(2R)-3-[[(Z,1S)-3-ethenyl-1-(1,3-thiazol-2-yl)pent-3-enyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-[ethyl(methyl)amino]-3-methylbutanoyl]amino]-N,3-dimethylbutanamide;molecular hydrogen;propane
• PubChem CID: 156651219
• Molecular Formula: C45H84N6O6S
• Molecular Weight: 837.27 g/mol
• Exact Mass: 836.62
• IUPAC Name: (2S)-N-[(3R)-1-[(2S)-2-[(2R)-3-[[(Z,1S)-3-ethenyl-1-(1,3-thiazol-2-yl)pent-3-enyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-[ethyl(methyl)amino]-3-methylbutanoyl]amino]-N,3-dimethylbutanamide;molecular hydrogen;propane
• SMILES: C=C/C(=C\C)C[C@H](NC(=O)[C@H](C)C(OC)[C@@H]1CCCN1C(=O)C[C@@H](OC)C(C(C)CC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)CC)C(C)C)c1nccs1.CCC.[H][H].[H][H]
• InChI: InChI=1S/C42H72N6O6S.C3H8.2H2/c1-15-28(9)37(47(12)42(52)35(26(5)6)45-40(51)36(27(7)8)46(11)18-4)33(53-13)25-34(49)48-22-19-20-32(48)38(54-14)29(10)39(50)44-31(24-30(16-2)17-3)41-43-21-23-55-41;1-3-2;;/h16-17,21,23,26-29,31-33,35-38H,2,15,18-20,22,24-25H2,1,3-14H3,(H,44,50)(H,45,51);3H2,1-2H3;2*1H/b30-17+;;;/t28?,29-,31+,32+,33-,35+,36+,37?,38?;;;/m1.../s1
• InChIKey: DBMSSQINWXFSAS-URWGHHGHSA-N
• XLogP: 7.77
• TPSA: 133.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 23
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	837.27
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3R)-1-[(2S)-2-[(2R)-3-[[(Z,1S)-3-ethenyl-1-(1,3-thiazol-2-yl)pent-3-enyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-[ethyl(methyl)amino]-3-methylbutanoyl]amino]-N,3-dimethylbutanamide;molecular hydrogen;propane?

The IUPAC name of (2S)-N-[(3R)-1-[(2S)-2-[(2R)-3-[[(Z,1S)-3-ethenyl-1-(1,3-thiazol-2-yl)pent-3-enyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-[ethyl(methyl)amino]-3-methylbutanoyl]amino]-N,3-dimethylbutanamide;molecular hydrogen;propane (CID 156651219) is (2S)-N-[(3R)-1-[(2S)-2-[(2R)-3-[[(Z,1S)-3-ethenyl-1-(1,3-thiazol-2-yl)pent-3-enyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-[ethyl(methyl)amino]-3-methylbutanoyl]amino]-N,3-dimethylbutanamide;molecular hydrogen;propane.

What is the SMILES notation for (2S)-N-[(3R)-1-[(2S)-2-[(2R)-3-[[(Z,1S)-3-ethenyl-1-(1,3-thiazol-2-yl)pent-3-enyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-[ethyl(methyl)amino]-3-methylbutanoyl]amino]-N,3-dimethylbutanamide;molecular hydrogen;propane?

The canonical SMILES for (2S)-N-[(3R)-1-[(2S)-2-[(2R)-3-[[(Z,1S)-3-ethenyl-1-(1,3-thiazol-2-yl)pent-3-enyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-[ethyl(methyl)amino]-3-methylbutanoyl]amino]-N,3-dimethylbutanamide;molecular hydrogen;propane is C=C/C(=C\C)C[C@H](NC(=O)[C@H](C)C(OC)[C@@H]1CCCN1C(=O)C[C@@H](OC)C(C(C)CC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)CC)C(C)C)c1nccs1.CCC.[H][H].[H][H].

What is the InChIKey of (2S)-N-[(3R)-1-[(2S)-2-[(2R)-3-[[(Z,1S)-3-ethenyl-1-(1,3-thiazol-2-yl)pent-3-enyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-[ethyl(methyl)amino]-3-methylbutanoyl]amino]-N,3-dimethylbutanamide;molecular hydrogen;propane?

The InChIKey is DBMSSQINWXFSAS-URWGHHGHSA-N. The full InChI is InChI=1S/C42H72N6O6S.C3H8.2H2/c1-15-28(9)37(47(12)42(52)35(26(5)6)45-40(51)36(27(7)8)46(11)18-4)33(53-13)25-34(49)48-22-19-20-32(48)38(54-14)29(10)39(50)44-31(24-30(16-2)17-3)41-43-21-23-55-41;1-3-2;;/h16-17,21,23,26-29,31-33,35-38H,2,15,18-20,22,24-25H2,1,3-14H3,(H,44,50)(H,45,51);3H2,1-2H3;2*1H/b30-17+;;;/t28?,29-,31+,32+,33-,35+,36+,37?,38?;;;/m1.../s1.

What are the key properties of (2S)-N-[(3R)-1-[(2S)-2-[(2R)-3-[[(Z,1S)-3-ethenyl-1-(1,3-thiazol-2-yl)pent-3-enyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-[ethyl(methyl)amino]-3-methylbutanoyl]amino]-N,3-dimethylbutanamide;molecular hydrogen;propane?

(2S)-N-[(3R)-1-[(2S)-2-[(2R)-3-[[(Z,1S)-3-ethenyl-1-(1,3-thiazol-2-yl)pent-3-enyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-[ethyl(methyl)amino]-3-methylbutanoyl]amino]-N,3-dimethylbutanamide;molecular hydrogen;propane has a molecular weight of 837.27 g/mol, XLogP of 7.77, 23 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(3R)-1-[(2S)-2-[(2R)-3-[[(Z,1S)-3-ethenyl-1-(1,3-thiazol-2-yl)pent-3-enyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-[ethyl(methyl)amino]-3-methylbutanoyl]amino]-N,3-dimethylbutanamide;molecular hydrogen;propane is sourced from PubChem (CID 156651219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).