(4S)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-2-methylpyrrolidin-2-yl]methylamino]pentanoyl]-pent-4-ynoxyamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-amino-3-ethenylphenyl)-2,2-dimethylpentanoic acid

C44H66N6O7S — CID 170000989

About (4S)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-2-methylpyrrolidin-2-yl]methylamino]pentanoyl]-pent-4-ynoxyamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-amino-3-ethenylphenyl)-2,2-dimethylpentanoic acid

(4S)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-2-methylpyrrolidin-2-yl]methylamino]pentanoyl]-pent-4-ynoxyamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-amino-3-ethenylphenyl)-2,2-dimethylpentanoic acid (PubChem CID 170000989) has the molecular formula C44H66N6O7S and a molecular weight of 823.11 g/mol. Its IUPAC name is (4S)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-2-methylpyrrolidin-2-yl]methylamino]pentanoyl]-pent-4-ynoxyamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-amino-3-ethenylphenyl)-2,2-dimethylpentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-2-methylpyrrolidin-2-yl]methylamino]pentanoyl]-pent-4-ynoxyamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-amino-3-ethenylphenyl)-2,2-dimethylpentanoic acid
• PubChem CID: 170000989
• Molecular Formula: C44H66N6O7S
• Molecular Weight: 823.11 g/mol
• Exact Mass: 822.47
• IUPAC Name: (4S)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-2-methylpyrrolidin-2-yl]methylamino]pentanoyl]-pent-4-ynoxyamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-amino-3-ethenylphenyl)-2,2-dimethylpentanoic acid
• SMILES: C#CCCCON(C(=O)[C@@H](NC[C@@]1(C)CCCN1)[C@@H](C)CC)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(N)c(C=C)c2)CC(C)(C)C(=O)O)cs1)C(C)C
• InChI: InChI=1S/C44H66N6O7S/c1-11-14-15-21-56-50(41(53)38(29(6)12-2)46-27-44(10)19-16-20-47-44)36(28(4)5)24-37(57-30(7)51)40-49-35(26-58-40)39(52)48-33(25-43(8,9)42(54)55)23-31-17-18-34(45)32(13-3)22-31/h1,13,17-18,22,26,28-29,33,36-38,46-47H,3,12,14-16,19-21,23-25,27,45H2,2,4-10H3,(H,48,52)(H,54,55)/t29-,33-,36+,37+,38-,44+/m0/s1
• InChIKey: SFHRRARIHOHLBU-ASSVDXKQSA-N
• XLogP: 6.55
• TPSA: 185.21 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 24
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	823.11
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-2-methylpyrrolidin-2-yl]methylamino]pentanoyl]-pent-4-ynoxyamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-amino-3-ethenylphenyl)-2,2-dimethylpentanoic acid?

The IUPAC name of (4S)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-2-methylpyrrolidin-2-yl]methylamino]pentanoyl]-pent-4-ynoxyamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-amino-3-ethenylphenyl)-2,2-dimethylpentanoic acid (CID 170000989) is (4S)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-2-methylpyrrolidin-2-yl]methylamino]pentanoyl]-pent-4-ynoxyamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-amino-3-ethenylphenyl)-2,2-dimethylpentanoic acid.

What is the SMILES notation for (4S)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-2-methylpyrrolidin-2-yl]methylamino]pentanoyl]-pent-4-ynoxyamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-amino-3-ethenylphenyl)-2,2-dimethylpentanoic acid?

The canonical SMILES for (4S)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-2-methylpyrrolidin-2-yl]methylamino]pentanoyl]-pent-4-ynoxyamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-amino-3-ethenylphenyl)-2,2-dimethylpentanoic acid is C#CCCCON(C(=O)[C@@H](NC[C@@]1(C)CCCN1)[C@@H](C)CC)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(N)c(C=C)c2)CC(C)(C)C(=O)O)cs1)C(C)C.

What is the InChIKey of (4S)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-2-methylpyrrolidin-2-yl]methylamino]pentanoyl]-pent-4-ynoxyamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-amino-3-ethenylphenyl)-2,2-dimethylpentanoic acid?

The InChIKey is SFHRRARIHOHLBU-ASSVDXKQSA-N. The full InChI is InChI=1S/C44H66N6O7S/c1-11-14-15-21-56-50(41(53)38(29(6)12-2)46-27-44(10)19-16-20-47-44)36(28(4)5)24-37(57-30(7)51)40-49-35(26-58-40)39(52)48-33(25-43(8,9)42(54)55)23-31-17-18-34(45)32(13-3)22-31/h1,13,17-18,22,26,28-29,33,36-38,46-47H,3,12,14-16,19-21,23-25,27,45H2,2,4-10H3,(H,48,52)(H,54,55)/t29-,33-,36+,37+,38-,44+/m0/s1.

What are the key properties of (4S)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-2-methylpyrrolidin-2-yl]methylamino]pentanoyl]-pent-4-ynoxyamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-amino-3-ethenylphenyl)-2,2-dimethylpentanoic acid?

(4S)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-2-methylpyrrolidin-2-yl]methylamino]pentanoyl]-pent-4-ynoxyamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-amino-3-ethenylphenyl)-2,2-dimethylpentanoic acid has a molecular weight of 823.11 g/mol, XLogP of 6.55, 24 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-2-methylpyrrolidin-2-yl]methylamino]pentanoyl]-pent-4-ynoxyamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-amino-3-ethenylphenyl)-2,2-dimethylpentanoic acid is sourced from PubChem (CID 170000989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).