(4S)-2-[6-[[(2S)-6-acetamido-2-[[(2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(N'-methylcarbamimidoyl)amino]pentanoyl]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

C55H68N14O10S2 — CID 87111844

IUPAC(4S)-2-[6-[[(2S)-6-acetamido-2-[[(2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(N'-methylcarbamimidoyl)amino]pentanoyl]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
SMILESC/N=C(\N)NCCC[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
InChIInChI=1S/C55H68N14O10S2/c1-31(70)59-22-10-8-17-41(47(72)63-33-20-21-40-46(26-33)81-52(67-40)51-68-45(29-80-51)53(76)77)64-48(73)42(18-9-11-23-60-32(2)71)65-50(75)44(25-34-27-58-30-62-34)66-49(74)43(19-12-24-61-54(56)57-3)69-55(78)79-28-39-37-15-6-4-13-35(37)36-14-5-7-16-38(36)39/h4-7,13-16,20-21,26-27,30,39,41-45H,8-12,17-19,22-25,28-29H2,1-3H3,(H,58,62)(H,59,70)(H,60,71)(H,63,72)(H,64,73)(H,65,75)(H,66,74)(H,69,78)(H,76,77)(H3,56,57,61)/t41-,42-,43-,44-,45+/m0/s1
InChIKeyQSNRWILYKDDAKZ-MDZIXCKASA-N
MW1149.37 g/mol
LogP3.44
Rot. Bonds29

About (4S)-2-[6-[[(2S)-6-acetamido-2-[[(2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(N'-methylcarbamimidoyl)amino]pentanoyl]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]pentanoyl]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 87111844) has the molecular formula C55H68N14O10S2 and a molecular weight of 1149.37 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]pentanoyl]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]pentanoyl]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 CID87111844
Molecular FormulaC55H68N14O10S2
Molecular Weight1149.37 g/mol
Exact Mass1148.47
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]pentanoyl]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
SMILESC/N=C(\N)NCCC[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
InChIInChI=1S/C55H68N14O10S2/c1-31(70)59-22-10-8-17-41(47(72)63-33-20-21-40-46(26-33)81-52(67-40)51-68-45(29-80-51)53(76)77)64-48(73)42(18-9-11-23-60-32(2)71)65-50(75)44(25-34-27-58-30-62-34)66-49(74)43(19-12-24-61-54(56)57-3)69-55(78)79-28-39-37-15-6-4-13-35(37)36-14-5-7-16-38(36)39/h4-7,13-16,20-21,26-27,30,39,41-45H,8-12,17-19,22-25,28-29H2,1-3H3,(H,58,62)(H,59,70)(H,60,71)(H,63,72)(H,64,73)(H,65,75)(H,66,74)(H,69,78)(H,76,77)(H3,56,57,61)/t41-,42-,43-,44-,45+/m0/s1
InChIKeyQSNRWILYKDDAKZ-MDZIXCKASA-N
XLogP3.44
TPSA354.57 Ų
H-Bond Donors11
H-Bond Acceptors15
Rotatable Bonds29
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001149.37
LogP ≤ 53.44
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1015

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'}

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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]pentanoyl]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]pentanoyl]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 87111844) is (4S)-2-[6-[[(2S)-6-acetamido-2-[[(2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(N'-methylcarbamimidoyl)amino]pentanoyl]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]pentanoyl]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]pentanoyl]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)NCCC[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]pentanoyl]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 QSNRWILYKDDAKZ-MDZIXCKASA-N. The full InChI is InChI=1S/C55H68N14O10S2/c1-31(70)59-22-10-8-17-41(47(72)63-33-20-21-40-46(26-33)81-52(67-40)51-68-45(29-80-51)53(76)77)64-48(73)42(18-9-11-23-60-32(2)71)65-50(75)44(25-34-27-58-30-62-34)66-49(74)43(19-12-24-61-54(56)57-3)69-55(78)79-28-39-37-15-6-4-13-35(37)36-14-5-7-16-38(36)39/h4-7,13-16,20-21,26-27,30,39,41-45H,8-12,17-19,22-25,28-29H2,1-3H3,(H,58,62)(H,59,70)(H,60,71)(H,63,72)(H,64,73)(H,65,75)(H,66,74)(H,69,78)(H,76,77)(H3,56,57,61)/t41-,42-,43-,44-,45+/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]pentanoyl]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]pentanoyl]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 1149.37 g/mol, XLogP of 3.44, 29 rotatable bonds, 11 hydrogen bond donors, and 15 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]pentanoyl]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 87111844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).