(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,3Z)-3-ethenyl-1-(1,3-thiazol-2-yl)hexa-3,5-dienyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl(propyl)amino]butanoyl]amino]butanamide;molecular hydrogen

C44H78N6O6S — CID 142291773

About (2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,3Z)-3-ethenyl-1-(1,3-thiazol-2-yl)hexa-3,5-dienyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl(propyl)amino]butanoyl]amino]butanamide;molecular hydrogen

(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,3Z)-3-ethenyl-1-(1,3-thiazol-2-yl)hexa-3,5-dienyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl(propyl)amino]butanoyl]amino]butanamide;molecular hydrogen (PubChem CID 142291773) has the molecular formula C44H78N6O6S and a molecular weight of 819.21 g/mol. Its IUPAC name is (2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,3Z)-3-ethenyl-1-(1,3-thiazol-2-yl)hexa-3,5-dienyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl(propyl)amino]butanoyl]amino]butanamide;molecular hydrogen.

Molecular Properties

• Compound Name: (2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,3Z)-3-ethenyl-1-(1,3-thiazol-2-yl)hexa-3,5-dienyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl(propyl)amino]butanoyl]amino]butanamide;molecular hydrogen
• PubChem CID: 142291773
• Molecular Formula: C44H78N6O6S
• Molecular Weight: 819.21 g/mol
• Exact Mass: 818.57
• IUPAC Name: (2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,3Z)-3-ethenyl-1-(1,3-thiazol-2-yl)hexa-3,5-dienyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl(propyl)amino]butanoyl]amino]butanamide;molecular hydrogen
• SMILES: C=C/C=C(\C=C)C[C@H](NC(=O)[C@H](C)[C@@H](OC)[C@@H]1CCCN1C(=O)C[C@@H](OC)[C@H]([C@@H](C)CC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)CCC)C(C)C)c1nccs1.[H][H].[H][H]
• InChI: InChI=1S/C44H74N6O6S.2H2/c1-15-20-32(18-4)26-33(43-45-22-25-57-43)46-41(52)31(10)40(56-14)34-21-19-24-50(34)36(51)27-35(55-13)39(30(9)17-3)49(12)44(54)37(28(5)6)47-42(53)38(29(7)8)48(11)23-16-2;;/h15,18,20,22,25,28-31,33-35,37-40H,1,4,16-17,19,21,23-24,26-27H2,2-3,5-14H3,(H,46,52)(H,47,53);2*1H/b32-20+;;/t30-,31+,33-,34-,35+,37-,38-,39-,40+;;/m0../s1
• InChIKey: ZEWRVAAWFJHXFT-PIRUNBGPSA-N
• XLogP: 6.91
• TPSA: 133.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 25
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	819.21
LogP ≤ 5	6.91
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,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,3Z)-3-ethenyl-1-(1,3-thiazol-2-yl)hexa-3,5-dienyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl(propyl)amino]butanoyl]amino]butanamide;molecular hydrogen?

The IUPAC name of (2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,3Z)-3-ethenyl-1-(1,3-thiazol-2-yl)hexa-3,5-dienyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl(propyl)amino]butanoyl]amino]butanamide;molecular hydrogen (CID 142291773) is (2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,3Z)-3-ethenyl-1-(1,3-thiazol-2-yl)hexa-3,5-dienyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl(propyl)amino]butanoyl]amino]butanamide;molecular hydrogen.

What is the SMILES notation for (2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,3Z)-3-ethenyl-1-(1,3-thiazol-2-yl)hexa-3,5-dienyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl(propyl)amino]butanoyl]amino]butanamide;molecular hydrogen?

The canonical SMILES for (2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,3Z)-3-ethenyl-1-(1,3-thiazol-2-yl)hexa-3,5-dienyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl(propyl)amino]butanoyl]amino]butanamide;molecular hydrogen is C=C/C=C(\C=C)C[C@H](NC(=O)[C@H](C)[C@@H](OC)[C@@H]1CCCN1C(=O)C[C@@H](OC)[C@H]([C@@H](C)CC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)CCC)C(C)C)c1nccs1.[H][H].[H][H].

What is the InChIKey of (2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,3Z)-3-ethenyl-1-(1,3-thiazol-2-yl)hexa-3,5-dienyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl(propyl)amino]butanoyl]amino]butanamide;molecular hydrogen?

The InChIKey is ZEWRVAAWFJHXFT-PIRUNBGPSA-N. The full InChI is InChI=1S/C44H74N6O6S.2H2/c1-15-20-32(18-4)26-33(43-45-22-25-57-43)46-41(52)31(10)40(56-14)34-21-19-24-50(34)36(51)27-35(55-13)39(30(9)17-3)49(12)44(54)37(28(5)6)47-42(53)38(29(7)8)48(11)23-16-2;;/h15,18,20,22,25,28-31,33-35,37-40H,1,4,16-17,19,21,23-24,26-27H2,2-3,5-14H3,(H,46,52)(H,47,53);2*1H/b32-20+;;/t30-,31+,33-,34-,35+,37-,38-,39-,40+;;/m0../s1.

What are the key properties of (2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,3Z)-3-ethenyl-1-(1,3-thiazol-2-yl)hexa-3,5-dienyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl(propyl)amino]butanoyl]amino]butanamide;molecular hydrogen?

(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,3Z)-3-ethenyl-1-(1,3-thiazol-2-yl)hexa-3,5-dienyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl(propyl)amino]butanoyl]amino]butanamide;molecular hydrogen has a molecular weight of 819.21 g/mol, XLogP of 6.91, 25 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,3Z)-3-ethenyl-1-(1,3-thiazol-2-yl)hexa-3,5-dienyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl(propyl)amino]butanoyl]amino]butanamide;molecular hydrogen is sourced from PubChem (CID 142291773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).