methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[(2R,4R)-1,4-dimethylpiperidine-2-carbonyl]amino]-3-methylpentanoyl]-ethylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]phenyl]-2-methylpentanoate

C47H75N9O9S — CID 118447555

About methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[(2R,4R)-1,4-dimethylpiperidine-2-carbonyl]amino]-3-methylpentanoyl]-ethylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]phenyl]-2-methylpentanoate

methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[(2R,4R)-1,4-dimethylpiperidine-2-carbonyl]amino]-3-methylpentanoyl]-ethylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]phenyl]-2-methylpentanoate (PubChem CID 118447555) has the molecular formula C47H75N9O9S and a molecular weight of 942.24 g/mol. Its IUPAC name is methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[(2R,4R)-1,4-dimethylpiperidine-2-carbonyl]amino]-3-methylpentanoyl]-ethylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]phenyl]-2-methylpentanoate.

Molecular Properties

• Compound Name: methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[(2R,4R)-1,4-dimethylpiperidine-2-carbonyl]amino]-3-methylpentanoyl]-ethylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]phenyl]-2-methylpentanoate
• PubChem CID: 118447555
• Molecular Formula: C47H75N9O9S
• Molecular Weight: 942.24 g/mol
• Exact Mass: 941.54
• IUPAC Name: methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[(2R,4R)-1,4-dimethylpiperidine-2-carbonyl]amino]-3-methylpentanoyl]-ethylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]phenyl]-2-methylpentanoate
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H]1C[C@H](C)CCN1C)C(=O)N(CC)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(NC(=O)[C@@H](N)CCCNC(N)=O)cc2)C[C@H](C)C(=O)OC)cs1)C(C)C
• InChI: InChI=1S/C47H75N9O9S/c1-11-29(6)40(54-43(60)38-22-28(5)19-21-55(38)9)45(61)56(12-2)37(27(3)4)25-39(65-31(8)57)44-53-36(26-66-44)42(59)52-34(23-30(7)46(62)64-10)24-32-15-17-33(18-16-32)51-41(58)35(48)14-13-20-50-47(49)63/h15-18,26-30,34-35,37-40H,11-14,19-25,48H2,1-10H3,(H,51,58)(H,52,59)(H,54,60)(H3,49,50,63)/t28-,29+,30+,34-,35+,37-,38-,39-,40+/m1/s1
• InChIKey: FAKXJZHETXEYOK-SUYQPURZSA-N
• XLogP: 4.53
• TPSA: 257.48 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 25
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	942.24
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[(2R,4R)-1,4-dimethylpiperidine-2-carbonyl]amino]-3-methylpentanoyl]-ethylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]phenyl]-2-methylpentanoate?

The IUPAC name of methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[(2R,4R)-1,4-dimethylpiperidine-2-carbonyl]amino]-3-methylpentanoyl]-ethylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]phenyl]-2-methylpentanoate (CID 118447555) is methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[(2R,4R)-1,4-dimethylpiperidine-2-carbonyl]amino]-3-methylpentanoyl]-ethylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]phenyl]-2-methylpentanoate.

What is the SMILES notation for methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[(2R,4R)-1,4-dimethylpiperidine-2-carbonyl]amino]-3-methylpentanoyl]-ethylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]phenyl]-2-methylpentanoate?

The canonical SMILES for methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[(2R,4R)-1,4-dimethylpiperidine-2-carbonyl]amino]-3-methylpentanoyl]-ethylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]phenyl]-2-methylpentanoate is CC[C@H](C)[C@H](NC(=O)[C@H]1C[C@H](C)CCN1C)C(=O)N(CC)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(NC(=O)[C@@H](N)CCCNC(N)=O)cc2)C[C@H](C)C(=O)OC)cs1)C(C)C.

What is the InChIKey of methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[(2R,4R)-1,4-dimethylpiperidine-2-carbonyl]amino]-3-methylpentanoyl]-ethylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]phenyl]-2-methylpentanoate?

The InChIKey is FAKXJZHETXEYOK-SUYQPURZSA-N. The full InChI is InChI=1S/C47H75N9O9S/c1-11-29(6)40(54-43(60)38-22-28(5)19-21-55(38)9)45(61)56(12-2)37(27(3)4)25-39(65-31(8)57)44-53-36(26-66-44)42(59)52-34(23-30(7)46(62)64-10)24-32-15-17-33(18-16-32)51-41(58)35(48)14-13-20-50-47(49)63/h15-18,26-30,34-35,37-40H,11-14,19-25,48H2,1-10H3,(H,51,58)(H,52,59)(H,54,60)(H3,49,50,63)/t28-,29+,30+,34-,35+,37-,38-,39-,40+/m1/s1.

What are the key properties of methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[(2R,4R)-1,4-dimethylpiperidine-2-carbonyl]amino]-3-methylpentanoyl]-ethylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]phenyl]-2-methylpentanoate?

methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[(2R,4R)-1,4-dimethylpiperidine-2-carbonyl]amino]-3-methylpentanoyl]-ethylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]phenyl]-2-methylpentanoate has a molecular weight of 942.24 g/mol, XLogP of 4.53, 25 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[(2R,4R)-1,4-dimethylpiperidine-2-carbonyl]amino]-3-methylpentanoyl]-ethylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]phenyl]-2-methylpentanoate is sourced from PubChem (CID 118447555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).