methyl 2-[[3-[(1S)-1-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-phenylethyl]-2-methyloxirane-2-carbonyl]amino]acetate

C49H59N5O10S — CID 129195224

About methyl 2-[[3-[(1S)-1-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-phenylethyl]-2-methyloxirane-2-carbonyl]amino]acetate

methyl 2-[[3-[(1S)-1-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-phenylethyl]-2-methyloxirane-2-carbonyl]amino]acetate (PubChem CID 129195224) has the molecular formula C49H59N5O10S and a molecular weight of 910.10 g/mol. Its IUPAC name is methyl 2-[[3-[(1S)-1-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-phenylethyl]-2-methyloxirane-2-carbonyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[3-[(1S)-1-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-phenylethyl]-2-methyloxirane-2-carbonyl]amino]acetate
• PubChem CID: 129195224
• Molecular Formula: C49H59N5O10S
• Molecular Weight: 910.10 g/mol
• Exact Mass: 909.40
• IUPAC Name: methyl 2-[[3-[(1S)-1-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-phenylethyl]-2-methyloxirane-2-carbonyl]amino]acetate
• SMILES: CC[C@H](C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccccc2)C2OC2(C)C(=O)NCC(=O)OC)cs1)C(C)C
• InChI: InChI=1S/C49H59N5O10S/c1-9-29(4)42(53-48(60)62-26-36-34-21-15-13-19-32(34)33-20-14-16-22-35(33)36)46(58)54(7)39(28(2)3)24-40(63-30(5)55)45-52-38(27-65-45)44(57)51-37(23-31-17-11-10-12-18-31)43-49(6,64-43)47(59)50-25-41(56)61-8/h10-22,27-29,36-37,39-40,42-43H,9,23-26H2,1-8H3,(H,50,59)(H,51,57)(H,53,60)/t29-,37-,39+,40+,42-,43?,49?/m0/s1
• InChIKey: ZWALNTICDCGDNY-FOTGUVIVSA-N
• XLogP: 6.36
• TPSA: 194.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	910.10
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[(1S)-1-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-phenylethyl]-2-methyloxirane-2-carbonyl]amino]acetate?

The IUPAC name of methyl 2-[[3-[(1S)-1-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-phenylethyl]-2-methyloxirane-2-carbonyl]amino]acetate (CID 129195224) is methyl 2-[[3-[(1S)-1-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-phenylethyl]-2-methyloxirane-2-carbonyl]amino]acetate.

What is the SMILES notation for methyl 2-[[3-[(1S)-1-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-phenylethyl]-2-methyloxirane-2-carbonyl]amino]acetate?

The canonical SMILES for methyl 2-[[3-[(1S)-1-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-phenylethyl]-2-methyloxirane-2-carbonyl]amino]acetate is CC[C@H](C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccccc2)C2OC2(C)C(=O)NCC(=O)OC)cs1)C(C)C.

What is the InChIKey of methyl 2-[[3-[(1S)-1-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-phenylethyl]-2-methyloxirane-2-carbonyl]amino]acetate?

The InChIKey is ZWALNTICDCGDNY-FOTGUVIVSA-N. The full InChI is InChI=1S/C49H59N5O10S/c1-9-29(4)42(53-48(60)62-26-36-34-21-15-13-19-32(34)33-20-14-16-22-35(33)36)46(58)54(7)39(28(2)3)24-40(63-30(5)55)45-52-38(27-65-45)44(57)51-37(23-31-17-11-10-12-18-31)43-49(6,64-43)47(59)50-25-41(56)61-8/h10-22,27-29,36-37,39-40,42-43H,9,23-26H2,1-8H3,(H,50,59)(H,51,57)(H,53,60)/t29-,37-,39+,40+,42-,43?,49?/m0/s1.

What are the key properties of methyl 2-[[3-[(1S)-1-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-phenylethyl]-2-methyloxirane-2-carbonyl]amino]acetate?

methyl 2-[[3-[(1S)-1-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-phenylethyl]-2-methyloxirane-2-carbonyl]amino]acetate has a molecular weight of 910.10 g/mol, XLogP of 6.36, 20 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[3-[(1S)-1-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-phenylethyl]-2-methyloxirane-2-carbonyl]amino]acetate is sourced from PubChem (CID 129195224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).