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

C53H68N14O8S2 — CID 87112816

IUPAC(4S)-2-[6-[[(2S)-6-amino-2-[[(2S)-6-(dimethylamino)-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](CCCCN(C)C)C(=O)N[C@@H](CCCCN)C(=O)Nc1ccc2nc(C3=N[C@@H](C(=O)O)CS3)sc2c1
InChIInChI=1S/C53H68N14O8S2/c1-56-52(55)58-23-12-19-41(66-53(74)75-28-37-35-15-6-4-13-33(35)34-14-5-7-16-36(34)37)47(70)63-42(25-32-27-57-30-59-32)48(71)62-40(18-9-11-24-67(2)3)46(69)61-39(17-8-10-22-54)45(68)60-31-20-21-38-44(26-31)77-50(64-38)49-65-43(29-76-49)51(72)73/h4-7,13-16,20-21,26-27,30,37,39-43H,8-12,17-19,22-25,28-29,54H2,1-3H3,(H,57,59)(H,60,68)(H,61,69)(H,62,71)(H,63,70)(H,66,74)(H,72,73)(H3,55,56,58)/t39-,40-,41-,42-,43+/m0/s1
InChIKeyFUBGSNTYODMMQF-YZWXGYMNSA-N
MW1093.35 g/mol
LogP3.68
Rot. Bonds28

About (4S)-2-[6-[[(2S)-6-amino-2-[[(2S)-6-(dimethylamino)-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-amino-2-[[(2S)-6-(dimethylamino)-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 87112816) has the molecular formula C53H68N14O8S2 and a molecular weight of 1093.35 g/mol. Its IUPAC name is (4S)-2-[6-[[(2S)-6-amino-2-[[(2S)-6-(dimethylamino)-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-amino-2-[[(2S)-6-(dimethylamino)-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 CID87112816
Molecular FormulaC53H68N14O8S2
Molecular Weight1093.35 g/mol
Exact Mass1092.48
IUPAC Name(4S)-2-[6-[[(2S)-6-amino-2-[[(2S)-6-(dimethylamino)-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](CCCCN(C)C)C(=O)N[C@@H](CCCCN)C(=O)Nc1ccc2nc(C3=N[C@@H](C(=O)O)CS3)sc2c1
InChIInChI=1S/C53H68N14O8S2/c1-56-52(55)58-23-12-19-41(66-53(74)75-28-37-35-15-6-4-13-33(35)34-14-5-7-16-36(34)37)47(70)63-42(25-32-27-57-30-59-32)48(71)62-40(18-9-11-24-67(2)3)46(69)61-39(17-8-10-22-54)45(68)60-31-20-21-38-44(26-31)77-50(64-38)49-65-43(29-76-49)51(72)73/h4-7,13-16,20-21,26-27,30,37,39-43H,8-12,17-19,22-25,28-29,54H2,1-3H3,(H,57,59)(H,60,68)(H,61,69)(H,62,71)(H,63,70)(H,66,74)(H,72,73)(H3,55,56,58)/t39-,40-,41-,42-,43+/m0/s1
InChIKeyFUBGSNTYODMMQF-YZWXGYMNSA-N
XLogP3.68
TPSA325.63 Ų
H-Bond Donors10
H-Bond Acceptors15
Rotatable Bonds28
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001093.35
LogP ≤ 53.68
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-amino-2-[[(2S)-6-(dimethylamino)-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-amino-2-[[(2S)-6-(dimethylamino)-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 87112816) is (4S)-2-[6-[[(2S)-6-amino-2-[[(2S)-6-(dimethylamino)-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-amino-2-[[(2S)-6-(dimethylamino)-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-amino-2-[[(2S)-6-(dimethylamino)-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](CCCCN(C)C)C(=O)N[C@@H](CCCCN)C(=O)Nc1ccc2nc(C3=N[C@@H](C(=O)O)CS3)sc2c1.
What is the InChIKey of (4S)-2-[6-[[(2S)-6-amino-2-[[(2S)-6-(dimethylamino)-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 FUBGSNTYODMMQF-YZWXGYMNSA-N. The full InChI is InChI=1S/C53H68N14O8S2/c1-56-52(55)58-23-12-19-41(66-53(74)75-28-37-35-15-6-4-13-33(35)34-14-5-7-16-36(34)37)47(70)63-42(25-32-27-57-30-59-32)48(71)62-40(18-9-11-24-67(2)3)46(69)61-39(17-8-10-22-54)45(68)60-31-20-21-38-44(26-31)77-50(64-38)49-65-43(29-76-49)51(72)73/h4-7,13-16,20-21,26-27,30,37,39-43H,8-12,17-19,22-25,28-29,54H2,1-3H3,(H,57,59)(H,60,68)(H,61,69)(H,62,71)(H,63,70)(H,66,74)(H,72,73)(H3,55,56,58)/t39-,40-,41-,42-,43+/m0/s1.
What are the key properties of (4S)-2-[6-[[(2S)-6-amino-2-[[(2S)-6-(dimethylamino)-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-amino-2-[[(2S)-6-(dimethylamino)-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 1093.35 g/mol, XLogP of 3.68, 28 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-amino-2-[[(2S)-6-(dimethylamino)-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 87112816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).