(4S)-2-[6-[[(2S)-6-acetamido-2-[[(2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(N'-methylcarbamimidoyl)amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]hexanoyl]amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid

C55H66N14O11S2 — CID 87111840

About (4S)-2-[6-[[(2S)-6-acetamido-2-[[(2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(N'-methylcarbamimidoyl)amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]hexanoyl]amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid

(4S)-2-[6-[[(2S)-6-acetamido-2-[[(2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(N'-methylcarbamimidoyl)amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]hexanoyl]amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid (PubChem CID 87111840) has the molecular formula C55H66N14O11S2 and a molecular weight of 1163.35 g/mol. Its IUPAC name is (4S)-2-[6-[[(2S)-6-acetamido-2-[[(2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(N'-methylcarbamimidoyl)amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]hexanoyl]amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: (4S)-2-[6-[[(2S)-6-acetamido-2-[[(2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(N'-methylcarbamimidoyl)amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]hexanoyl]amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
• PubChem CID: 87111840
• Molecular Formula: C55H66N14O11S2
• Molecular Weight: 1163.35 g/mol
• Exact Mass: 1162.45
• IUPAC Name: (4S)-2-[6-[[(2S)-6-acetamido-2-[[(2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(N'-methylcarbamimidoyl)amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]hexanoyl]amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
• SMILES: C/N=C(\N)NC(=O)CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCNC(C)=O)C(=O)N[C@@H](CCCCNC(C)=O)C(=O)Nc1ccc2nc(C3=N[C@@H](C(=O)O)CS3)sc2c1
• InChI: InChI=1S/C55H66N14O11S2/c1-30(70)59-22-10-8-16-40(47(73)62-32-18-19-39-45(25-32)82-52(66-39)51-67-44(28-81-51)53(77)78)63-48(74)41(17-9-11-23-60-31(2)71)64-50(76)43(24-33-26-58-29-61-33)65-49(75)42(20-21-46(72)69-54(56)57-3)68-55(79)80-27-38-36-14-6-4-12-34(36)35-13-5-7-15-37(35)38/h4-7,12-15,18-19,25-26,29,38,40-44H,8-11,16-17,20-24,27-28H2,1-3H3,(H,58,61)(H,59,70)(H,60,71)(H,62,73)(H,63,74)(H,64,76)(H,65,75)(H,68,79)(H,77,78)(H3,56,57,69,72)/t40-,41-,42-,43-,44+/m0/s1
• InChIKey: OIEYMHASIPJRPN-JQJTXJFLSA-N
• XLogP: 2.96
• TPSA: 371.64 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 16
• Rotatable Bonds: 28
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1163.35
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-2-[6-[[(2S)-6-acetamido-2-[[(2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(N'-methylcarbamimidoyl)amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]hexanoyl]amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?

The IUPAC name of (4S)-2-[6-[[(2S)-6-acetamido-2-[[(2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(N'-methylcarbamimidoyl)amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]hexanoyl]amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid (CID 87111840) is (4S)-2-[6-[[(2S)-6-acetamido-2-[[(2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(N'-methylcarbamimidoyl)amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]hexanoyl]amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid.

What is the SMILES notation for (4S)-2-[6-[[(2S)-6-acetamido-2-[[(2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(N'-methylcarbamimidoyl)amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]hexanoyl]amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?

The canonical SMILES for (4S)-2-[6-[[(2S)-6-acetamido-2-[[(2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(N'-methylcarbamimidoyl)amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]hexanoyl]amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid is C/N=C(\N)NC(=O)CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCNC(C)=O)C(=O)N[C@@H](CCCCNC(C)=O)C(=O)Nc1ccc2nc(C3=N[C@@H](C(=O)O)CS3)sc2c1.

What is the InChIKey of (4S)-2-[6-[[(2S)-6-acetamido-2-[[(2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(N'-methylcarbamimidoyl)amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]hexanoyl]amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?

The InChIKey is OIEYMHASIPJRPN-JQJTXJFLSA-N. The full InChI is InChI=1S/C55H66N14O11S2/c1-30(70)59-22-10-8-16-40(47(73)62-32-18-19-39-45(25-32)82-52(66-39)51-67-44(28-81-51)53(77)78)63-48(74)41(17-9-11-23-60-31(2)71)64-50(76)43(24-33-26-58-29-61-33)65-49(75)42(20-21-46(72)69-54(56)57-3)68-55(79)80-27-38-36-14-6-4-12-34(36)35-13-5-7-15-37(35)38/h4-7,12-15,18-19,25-26,29,38,40-44H,8-11,16-17,20-24,27-28H2,1-3H3,(H,58,61)(H,59,70)(H,60,71)(H,62,73)(H,63,74)(H,64,76)(H,65,75)(H,68,79)(H,77,78)(H3,56,57,69,72)/t40-,41-,42-,43-,44+/m0/s1.

What are the key properties of (4S)-2-[6-[[(2S)-6-acetamido-2-[[(2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(N'-methylcarbamimidoyl)amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]hexanoyl]amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?

(4S)-2-[6-[[(2S)-6-acetamido-2-[[(2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(N'-methylcarbamimidoyl)amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]hexanoyl]amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid has a molecular weight of 1163.35 g/mol, XLogP of 2.96, 28 rotatable bonds, 11 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-2-[6-[[(2S)-6-acetamido-2-[[(2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(N'-methylcarbamimidoyl)amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]hexanoyl]amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 87111840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).