ethyl 2-[(1R,5S)-8-[[2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]amino]-8-azabicyclo[3.2.1]octan-3-yl]benzoate

C31H42N4O4 — CID 101339412

IUPACethyl 2-[(1R,5S)-8-[[2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]amino]-8-azabicyclo[3.2.1]octan-3-yl]benzoate
SMILESCCOC(=O)c1ccccc1C1C[C@H]2CC[C@@H](C1)N2NC(=O)C(CCCc1ccccc1)NC(=O)C(C)(C)N
InChIInChI=1S/C31H42N4O4/c1-4-39-29(37)26-15-9-8-14-25(26)22-19-23-17-18-24(20-22)35(23)34-28(36)27(33-30(38)31(2,3)32)16-10-13-21-11-6-5-7-12-21/h5-9,11-12,14-15,22-24,27H,4,10,13,16-20,32H2,1-3H3,(H,33,38)(H,34,36)/t22?,23-,24+,27?
InChIKeyHXXAFMDKIVYKGJ-YUSCFSIVSA-N
MW534.70 g/mol
LogP3.85
Rot. Bonds11

About ethyl 2-[(1R,5S)-8-[[2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]amino]-8-azabicyclo[3.2.1]octan-3-yl]benzoate

ethyl 2-[(1R,5S)-8-[[2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]amino]-8-azabicyclo[3.2.1]octan-3-yl]benzoate (PubChem CID 101339412) has the molecular formula C31H42N4O4 and a molecular weight of 534.70 g/mol. Its IUPAC name is ethyl 2-[(1R,5S)-8-[[2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]amino]-8-azabicyclo[3.2.1]octan-3-yl]benzoate.

Molecular Properties

Compound Nameethyl 2-[(1R,5S)-8-[[2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]amino]-8-azabicyclo[3.2.1]octan-3-yl]benzoate
PubChem CID101339412
Molecular FormulaC31H42N4O4
Molecular Weight534.70 g/mol
Exact Mass534.32
IUPAC Nameethyl 2-[(1R,5S)-8-[[2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]amino]-8-azabicyclo[3.2.1]octan-3-yl]benzoate
SMILESCCOC(=O)c1ccccc1C1C[C@H]2CC[C@@H](C1)N2NC(=O)C(CCCc1ccccc1)NC(=O)C(C)(C)N
InChIInChI=1S/C31H42N4O4/c1-4-39-29(37)26-15-9-8-14-25(26)22-19-23-17-18-24(20-22)35(23)34-28(36)27(33-30(38)31(2,3)32)16-10-13-21-11-6-5-7-12-21/h5-9,11-12,14-15,22-24,27H,4,10,13,16-20,32H2,1-3H3,(H,33,38)(H,34,36)/t22?,23-,24+,27?
InChIKeyHXXAFMDKIVYKGJ-YUSCFSIVSA-N
XLogP3.85
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.70
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1R,5S)-8-[[2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]amino]-8-azabicyclo[3.2.1]octan-3-yl]benzoate?
The IUPAC name of ethyl 2-[(1R,5S)-8-[[2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]amino]-8-azabicyclo[3.2.1]octan-3-yl]benzoate (CID 101339412) is ethyl 2-[(1R,5S)-8-[[2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]amino]-8-azabicyclo[3.2.1]octan-3-yl]benzoate.
What is the SMILES notation for ethyl 2-[(1R,5S)-8-[[2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]amino]-8-azabicyclo[3.2.1]octan-3-yl]benzoate?
The canonical SMILES for ethyl 2-[(1R,5S)-8-[[2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]amino]-8-azabicyclo[3.2.1]octan-3-yl]benzoate is CCOC(=O)c1ccccc1C1C[C@H]2CC[C@@H](C1)N2NC(=O)C(CCCc1ccccc1)NC(=O)C(C)(C)N.
What is the InChIKey of ethyl 2-[(1R,5S)-8-[[2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]amino]-8-azabicyclo[3.2.1]octan-3-yl]benzoate?
The InChIKey is HXXAFMDKIVYKGJ-YUSCFSIVSA-N. The full InChI is InChI=1S/C31H42N4O4/c1-4-39-29(37)26-15-9-8-14-25(26)22-19-23-17-18-24(20-22)35(23)34-28(36)27(33-30(38)31(2,3)32)16-10-13-21-11-6-5-7-12-21/h5-9,11-12,14-15,22-24,27H,4,10,13,16-20,32H2,1-3H3,(H,33,38)(H,34,36)/t22?,23-,24+,27?.
What are the key properties of ethyl 2-[(1R,5S)-8-[[2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]amino]-8-azabicyclo[3.2.1]octan-3-yl]benzoate?
ethyl 2-[(1R,5S)-8-[[2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]amino]-8-azabicyclo[3.2.1]octan-3-yl]benzoate has a molecular weight of 534.70 g/mol, XLogP of 3.85, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1R,5S)-8-[[2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]amino]-8-azabicyclo[3.2.1]octan-3-yl]benzoate is sourced from PubChem (CID 101339412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).