acetic acid;(2S)-2-[[(2S)-6-amino-2-[[(2R,4S,5S)-6-cyclohexyl-4-hydroxy-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]amino]-2-(2-methylpropyl)hexanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid

C53H80N8O11 — CID 70684199

IUPACacetic acid;(2S)-2-[[(2S)-6-amino-2-[[(2R,4S,5S)-6-cyclohexyl-4-hydroxy-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]amino]-2-(2-methylpropyl)hexanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid
SMILESCC(=O)O.CC(C)C[C@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C51H76N8O9.C2H4O2/c1-33(2)25-37(45(61)55-39(23-15-16-24-52)46(62)58-43(49(65)66)28-36-21-13-8-14-22-36)29-44(60)40(26-34-17-9-6-10-18-34)56-48(64)42(30-38-31-53-32-54-38)57-47(63)41(27-35-19-11-7-12-20-35)59-50(67)68-51(3,4)5;1-2(3)4/h7-8,11-14,19-22,31-34,37,39-44,60H,6,9-10,15-18,23-30,52H2,1-5H3,(H,53,54)(H,55,61)(H,56,64)(H,57,63)(H,58,62)(H,59,67)(H,65,66);1H3,(H,3,4)/t37-,39+,40+,41+,42+,43+,44+;/m1./s1
InChIKeyWGDILOYEDSEMIJ-MIWMOQLASA-N
MW1005.27 g/mol
LogP4.96
Rot. Bonds27

About acetic acid;(2S)-2-[[(2S)-6-amino-2-[[(2R,4S,5S)-6-cyclohexyl-4-hydroxy-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]amino]-2-(2-methylpropyl)hexanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid

acetic acid;(2S)-2-[[(2S)-6-amino-2-[[(2R,4S,5S)-6-cyclohexyl-4-hydroxy-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]amino]-2-(2-methylpropyl)hexanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid (PubChem CID 70684199) has the molecular formula C53H80N8O11 and a molecular weight of 1005.27 g/mol. Its IUPAC name is acetic acid;(2S)-2-[[(2S)-6-amino-2-[[(2R,4S,5S)-6-cyclohexyl-4-hydroxy-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]amino]-2-(2-methylpropyl)hexanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Nameacetic acid;(2S)-2-[[(2S)-6-amino-2-[[(2R,4S,5S)-6-cyclohexyl-4-hydroxy-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]amino]-2-(2-methylpropyl)hexanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid
PubChem CID70684199
Molecular FormulaC53H80N8O11
Molecular Weight1005.27 g/mol
Exact Mass1004.59
IUPAC Nameacetic acid;(2S)-2-[[(2S)-6-amino-2-[[(2R,4S,5S)-6-cyclohexyl-4-hydroxy-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]amino]-2-(2-methylpropyl)hexanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid
SMILESCC(=O)O.CC(C)C[C@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C51H76N8O9.C2H4O2/c1-33(2)25-37(45(61)55-39(23-15-16-24-52)46(62)58-43(49(65)66)28-36-21-13-8-14-22-36)29-44(60)40(26-34-17-9-6-10-18-34)56-48(64)42(30-38-31-53-32-54-38)57-47(63)41(27-35-19-11-7-12-20-35)59-50(67)68-51(3,4)5;1-2(3)4/h7-8,11-14,19-22,31-34,37,39-44,60H,6,9-10,15-18,23-30,52H2,1-5H3,(H,53,54)(H,55,61)(H,56,64)(H,57,63)(H,58,62)(H,59,67)(H,65,66);1H3,(H,3,4)/t37-,39+,40+,41+,42+,43+,44+;/m1./s1
InChIKeyWGDILOYEDSEMIJ-MIWMOQLASA-N
XLogP4.96
TPSA304.26 Ų
H-Bond Donors10
H-Bond Acceptors11
Rotatable Bonds27
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001005.27
LogP ≤ 54.96
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze acetic acid;(2S)-2-[[(2S)-6-amino-2-[[(2R,4S,5S)-6-cyclohexyl-4-hydroxy-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]amino]-2-(2-methylpropyl)hexanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetic acid;(2S)-2-[[(2S)-6-amino-2-[[(2R,4S,5S)-6-cyclohexyl-4-hydroxy-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]amino]-2-(2-methylpropyl)hexanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of acetic acid;(2S)-2-[[(2S)-6-amino-2-[[(2R,4S,5S)-6-cyclohexyl-4-hydroxy-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]amino]-2-(2-methylpropyl)hexanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid (CID 70684199) is acetic acid;(2S)-2-[[(2S)-6-amino-2-[[(2R,4S,5S)-6-cyclohexyl-4-hydroxy-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]amino]-2-(2-methylpropyl)hexanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for acetic acid;(2S)-2-[[(2S)-6-amino-2-[[(2R,4S,5S)-6-cyclohexyl-4-hydroxy-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]amino]-2-(2-methylpropyl)hexanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for acetic acid;(2S)-2-[[(2S)-6-amino-2-[[(2R,4S,5S)-6-cyclohexyl-4-hydroxy-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]amino]-2-(2-methylpropyl)hexanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid is CC(=O)O.CC(C)C[C@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of acetic acid;(2S)-2-[[(2S)-6-amino-2-[[(2R,4S,5S)-6-cyclohexyl-4-hydroxy-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]amino]-2-(2-methylpropyl)hexanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is WGDILOYEDSEMIJ-MIWMOQLASA-N. The full InChI is InChI=1S/C51H76N8O9.C2H4O2/c1-33(2)25-37(45(61)55-39(23-15-16-24-52)46(62)58-43(49(65)66)28-36-21-13-8-14-22-36)29-44(60)40(26-34-17-9-6-10-18-34)56-48(64)42(30-38-31-53-32-54-38)57-47(63)41(27-35-19-11-7-12-20-35)59-50(67)68-51(3,4)5;1-2(3)4/h7-8,11-14,19-22,31-34,37,39-44,60H,6,9-10,15-18,23-30,52H2,1-5H3,(H,53,54)(H,55,61)(H,56,64)(H,57,63)(H,58,62)(H,59,67)(H,65,66);1H3,(H,3,4)/t37-,39+,40+,41+,42+,43+,44+;/m1./s1.
What are the key properties of acetic acid;(2S)-2-[[(2S)-6-amino-2-[[(2R,4S,5S)-6-cyclohexyl-4-hydroxy-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]amino]-2-(2-methylpropyl)hexanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid?
acetic acid;(2S)-2-[[(2S)-6-amino-2-[[(2R,4S,5S)-6-cyclohexyl-4-hydroxy-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]amino]-2-(2-methylpropyl)hexanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 1005.27 g/mol, XLogP of 4.96, 27 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;(2S)-2-[[(2S)-6-amino-2-[[(2R,4S,5S)-6-cyclohexyl-4-hydroxy-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]amino]-2-(2-methylpropyl)hexanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 70684199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).