(4S)-2-[6-[[(2S)-6-acetamido-2-[[(2S)-6-(dimethylamino)-2-[[(2S)-2-[[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

C55H70N14O9S2 — CID 118523712

IUPAC(4S)-2-[6-[[(2S)-6-acetamido-2-[[(2S)-6-(dimethylamino)-2-[[(2S)-2-[[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)NCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN(C)C)C(=O)N[C@@H](CCCCNC(C)=O)C(=O)Nc1ccc2nc(C3=N[C@@H](C(=O)O)CS3)sc2c1
InChIInChI=1S/C55H70N14O9S2/c1-32(70)59-23-11-9-18-41(47(71)62-33-21-22-40-46(27-33)80-52(66-40)51-67-45(30-79-51)53(75)76)63-48(72)42(19-10-12-25-69(3)4)64-50(74)44(26-34-28-58-31-61-34)65-49(73)43(20-13-24-60-54(56)57-2)68-55(77)78-29-39-37-16-7-5-14-35(37)36-15-6-8-17-38(36)39/h5-8,14-17,21-22,27-28,31,39,41-45H,9-13,18-20,23-26,29-30H2,1-4H3,(H,58,61)(H,59,70)(H,62,71)(H,63,72)(H,64,74)(H,65,73)(H,68,77)(H,75,76)(H3,56,57,60)/t41-,42-,43?,44-,45+/m0/s1
InChIKeyRRSZEHDUJVFWPF-OCTDHSAVSA-N
MW1135.39 g/mol
LogP3.86
Rot. Bonds29

About (4S)-2-[6-[[(2S)-6-acetamido-2-[[(2S)-6-(dimethylamino)-2-[[(2S)-2-[[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-(dimethylamino)-2-[[(2S)-2-[[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 118523712) has the molecular formula C55H70N14O9S2 and a molecular weight of 1135.39 g/mol. Its IUPAC name is (4S)-2-[6-[[(2S)-6-acetamido-2-[[(2S)-6-(dimethylamino)-2-[[(2S)-2-[[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-(dimethylamino)-2-[[(2S)-2-[[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 CID118523712
Molecular FormulaC55H70N14O9S2
Molecular Weight1135.39 g/mol
Exact Mass1134.49
IUPAC Name(4S)-2-[6-[[(2S)-6-acetamido-2-[[(2S)-6-(dimethylamino)-2-[[(2S)-2-[[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)NCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN(C)C)C(=O)N[C@@H](CCCCNC(C)=O)C(=O)Nc1ccc2nc(C3=N[C@@H](C(=O)O)CS3)sc2c1
InChIInChI=1S/C55H70N14O9S2/c1-32(70)59-23-11-9-18-41(47(71)62-33-21-22-40-46(27-33)80-52(66-40)51-67-45(30-79-51)53(75)76)63-48(72)42(19-10-12-25-69(3)4)64-50(74)44(26-34-28-58-31-61-34)65-49(73)43(20-13-24-60-54(56)57-2)68-55(77)78-29-39-37-16-7-5-14-35(37)36-15-6-8-17-38(36)39/h5-8,14-17,21-22,27-28,31,39,41-45H,9-13,18-20,23-26,29-30H2,1-4H3,(H,58,61)(H,59,70)(H,62,71)(H,63,72)(H,64,74)(H,65,73)(H,68,77)(H,75,76)(H3,56,57,60)/t41-,42-,43?,44-,45+/m0/s1
InChIKeyRRSZEHDUJVFWPF-OCTDHSAVSA-N
XLogP3.86
TPSA328.71 Ų
H-Bond Donors10
H-Bond Acceptors15
Rotatable Bonds29
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001135.39
LogP ≤ 53.86
H-Bond Donors ≤ 510
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-(dimethylamino)-2-[[(2S)-2-[[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-(dimethylamino)-2-[[(2S)-2-[[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 118523712) is (4S)-2-[6-[[(2S)-6-acetamido-2-[[(2S)-6-(dimethylamino)-2-[[(2S)-2-[[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-(dimethylamino)-2-[[(2S)-2-[[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-(dimethylamino)-2-[[(2S)-2-[[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)NCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN(C)C)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-(dimethylamino)-2-[[(2S)-2-[[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 RRSZEHDUJVFWPF-OCTDHSAVSA-N. The full InChI is InChI=1S/C55H70N14O9S2/c1-32(70)59-23-11-9-18-41(47(71)62-33-21-22-40-46(27-33)80-52(66-40)51-67-45(30-79-51)53(75)76)63-48(72)42(19-10-12-25-69(3)4)64-50(74)44(26-34-28-58-31-61-34)65-49(73)43(20-13-24-60-54(56)57-2)68-55(77)78-29-39-37-16-7-5-14-35(37)36-15-6-8-17-38(36)39/h5-8,14-17,21-22,27-28,31,39,41-45H,9-13,18-20,23-26,29-30H2,1-4H3,(H,58,61)(H,59,70)(H,62,71)(H,63,72)(H,64,74)(H,65,73)(H,68,77)(H,75,76)(H3,56,57,60)/t41-,42-,43?,44-,45+/m0/s1.
What are the key properties of (4S)-2-[6-[[(2S)-6-acetamido-2-[[(2S)-6-(dimethylamino)-2-[[(2S)-2-[[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-(dimethylamino)-2-[[(2S)-2-[[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 1135.39 g/mol, XLogP of 3.86, 29 rotatable bonds, 10 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-(dimethylamino)-2-[[(2S)-2-[[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 118523712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).