2-[2-[[[(2S)-2-[[2-[(1R,3R)-3-[ethoxymethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methyl-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoyl]amino]carbamoyloxy]ethoxy]ethyliminoazanide

C43H68N9O9S- — CID 153415870

About 2-[2-[[[(2S)-2-[[2-[(1R,3R)-3-[ethoxymethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methyl-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoyl]amino]carbamoyloxy]ethoxy]ethyliminoazanide

2-[2-[[[(2S)-2-[[2-[(1R,3R)-3-[ethoxymethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methyl-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoyl]amino]carbamoyloxy]ethoxy]ethyliminoazanide (PubChem CID 153415870) has the molecular formula C43H68N9O9S- and a molecular weight of 887.14 g/mol. Its IUPAC name is 2-[2-[[[(2S)-2-[[2-[(1R,3R)-3-[ethoxymethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methyl-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoyl]amino]carbamoyloxy]ethoxy]ethyliminoazanide.

Molecular Properties

• Compound Name: 2-[2-[[[(2S)-2-[[2-[(1R,3R)-3-[ethoxymethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methyl-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoyl]amino]carbamoyloxy]ethoxy]ethyliminoazanide
• PubChem CID: 153415870
• Molecular Formula: C43H68N9O9S-
• Molecular Weight: 887.14 g/mol
• Exact Mass: 886.49
• IUPAC Name: 2-[2-[[[(2S)-2-[[2-[(1R,3R)-3-[ethoxymethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methyl-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoyl]amino]carbamoyloxy]ethoxy]ethyliminoazanide
• SMILES: CCCO[C@H](C[C@H](C(C)C)N(COCC)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)[C@@H](C)CC)c1nc(C(=O)N[C@@H](Cc2ccccc2)C(=O)NNC(=O)OCCOCCN=[N-])cs1
• InChI: InChI=1S/C43H68N9O9S/c1-8-21-60-36(26-35(29(4)5)52(28-58-10-3)42(56)37(30(6)9-2)48-40(55)34-18-14-15-20-51(34)7)41-47-33(27-62-41)38(53)46-32(25-31-16-12-11-13-17-31)39(54)49-50-43(57)61-24-23-59-22-19-45-44/h11-13,16-17,27,29-30,32,34-37H,8-10,14-15,18-26,28H2,1-7H3,(H,46,53)(H,48,55)(H,49,54)(H,50,57)/q-1/t30-,32-,34+,35+,36+,37-/m0/s1
• InChIKey: PMZIANQIIQGLOT-MSMCGXACSA-N
• XLogP: 5.00
• TPSA: 224.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 27
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	887.14
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[[(2S)-2-[[2-[(1R,3R)-3-[ethoxymethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methyl-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoyl]amino]carbamoyloxy]ethoxy]ethyliminoazanide?

The IUPAC name of 2-[2-[[[(2S)-2-[[2-[(1R,3R)-3-[ethoxymethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methyl-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoyl]amino]carbamoyloxy]ethoxy]ethyliminoazanide (CID 153415870) is 2-[2-[[[(2S)-2-[[2-[(1R,3R)-3-[ethoxymethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methyl-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoyl]amino]carbamoyloxy]ethoxy]ethyliminoazanide.

What is the SMILES notation for 2-[2-[[[(2S)-2-[[2-[(1R,3R)-3-[ethoxymethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methyl-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoyl]amino]carbamoyloxy]ethoxy]ethyliminoazanide?

The canonical SMILES for 2-[2-[[[(2S)-2-[[2-[(1R,3R)-3-[ethoxymethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methyl-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoyl]amino]carbamoyloxy]ethoxy]ethyliminoazanide is CCCO[C@H](C[C@H](C(C)C)N(COCC)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)[C@@H](C)CC)c1nc(C(=O)N[C@@H](Cc2ccccc2)C(=O)NNC(=O)OCCOCCN=[N-])cs1.

What is the InChIKey of 2-[2-[[[(2S)-2-[[2-[(1R,3R)-3-[ethoxymethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methyl-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoyl]amino]carbamoyloxy]ethoxy]ethyliminoazanide?

The InChIKey is PMZIANQIIQGLOT-MSMCGXACSA-N. The full InChI is InChI=1S/C43H68N9O9S/c1-8-21-60-36(26-35(29(4)5)52(28-58-10-3)42(56)37(30(6)9-2)48-40(55)34-18-14-15-20-51(34)7)41-47-33(27-62-41)38(53)46-32(25-31-16-12-11-13-17-31)39(54)49-50-43(57)61-24-23-59-22-19-45-44/h11-13,16-17,27,29-30,32,34-37H,8-10,14-15,18-26,28H2,1-7H3,(H,46,53)(H,48,55)(H,49,54)(H,50,57)/q-1/t30-,32-,34+,35+,36+,37-/m0/s1.

What are the key properties of 2-[2-[[[(2S)-2-[[2-[(1R,3R)-3-[ethoxymethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methyl-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoyl]amino]carbamoyloxy]ethoxy]ethyliminoazanide?

2-[2-[[[(2S)-2-[[2-[(1R,3R)-3-[ethoxymethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methyl-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoyl]amino]carbamoyloxy]ethoxy]ethyliminoazanide has a molecular weight of 887.14 g/mol, XLogP of 5.00, 27 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[[(2S)-2-[[2-[(1R,3R)-3-[ethoxymethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methyl-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoyl]amino]carbamoyloxy]ethoxy]ethyliminoazanide is sourced from PubChem (CID 153415870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).