5-cyclopropyl-N-[(1R,5S)-8-[(1S)-1-[2-[2-[2-[2-[[(1S,5R)-3-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]-2,7-diazaspiro[3.5]nonan-7-yl]ethyl]phenyl]piperidin-4-yl]ethyl]sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-1,2-oxazole-3-carboxamide

C50H69N9O8S2 — CID 146426821

IUPAC5-cyclopropyl-N-[(1R,5S)-8-[(1S)-1-[2-[2-[2-[2-[[(1S,5R)-3-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]-2,7-diazaspiro[3.5]nonan-7-yl]ethyl]phenyl]piperidin-4-yl]ethyl]sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-1,2-oxazole-3-carboxamide
SMILESC[C@@H](C1CCNC(c2ccccc2CCN2CCC3(CC2)CN(S(=O)(=O)N2[C@@H]4CC[C@H]2CC(NC(=O)c2cc(C5CC5)on2)C4)C3)C1)S(=O)(=O)N1[C@@H]2CC[C@H]1CC(NC(=O)c1cc(C3CC3)on1)C2
InChIInChI=1S/C50H69N9O8S2/c1-31(68(62,63)58-38-10-11-39(58)24-36(23-38)52-48(60)44-27-46(66-54-44)33-6-7-33)35-14-18-51-43(22-35)42-5-3-2-4-32(42)15-19-56-20-16-50(17-21-56)29-57(30-50)69(64,65)59-40-12-13-41(59)26-37(25-40)53-49(61)45-28-47(67-55-45)34-8-9-34/h2-5,27-28,31,33-41,43,51H,6-26,29-30H2,1H3,(H,52,60)(H,53,61)/t31-,35?,36?,37?,38-,39+,40-,41+,43?/m0/s1
InChIKeyUXQIJVQKDPMRKF-OQMQPKKOSA-N
MW988.29 g/mol
LogP5.21
Rot. Bonds15

About 5-cyclopropyl-N-[(1R,5S)-8-[(1S)-1-[2-[2-[2-[2-[[(1S,5R)-3-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]-2,7-diazaspiro[3.5]nonan-7-yl]ethyl]phenyl]piperidin-4-yl]ethyl]sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-1,2-oxazole-3-carboxamide

5-cyclopropyl-N-[(1R,5S)-8-[(1S)-1-[2-[2-[2-[2-[[(1S,5R)-3-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]-2,7-diazaspiro[3.5]nonan-7-yl]ethyl]phenyl]piperidin-4-yl]ethyl]sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-1,2-oxazole-3-carboxamide (PubChem CID 146426821) has the molecular formula C50H69N9O8S2 and a molecular weight of 988.29 g/mol. Its IUPAC name is 5-cyclopropyl-N-[(1R,5S)-8-[(1S)-1-[2-[2-[2-[2-[[(1S,5R)-3-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]-2,7-diazaspiro[3.5]nonan-7-yl]ethyl]phenyl]piperidin-4-yl]ethyl]sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name5-cyclopropyl-N-[(1R,5S)-8-[(1S)-1-[2-[2-[2-[2-[[(1S,5R)-3-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]-2,7-diazaspiro[3.5]nonan-7-yl]ethyl]phenyl]piperidin-4-yl]ethyl]sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-1,2-oxazole-3-carboxamide
PubChem CID146426821
Molecular FormulaC50H69N9O8S2
Molecular Weight988.29 g/mol
Exact Mass987.47
IUPAC Name5-cyclopropyl-N-[(1R,5S)-8-[(1S)-1-[2-[2-[2-[2-[[(1S,5R)-3-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]-2,7-diazaspiro[3.5]nonan-7-yl]ethyl]phenyl]piperidin-4-yl]ethyl]sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-1,2-oxazole-3-carboxamide
SMILESC[C@@H](C1CCNC(c2ccccc2CCN2CCC3(CC2)CN(S(=O)(=O)N2[C@@H]4CC[C@H]2CC(NC(=O)c2cc(C5CC5)on2)C4)C3)C1)S(=O)(=O)N1[C@@H]2CC[C@H]1CC(NC(=O)c1cc(C3CC3)on1)C2
InChIInChI=1S/C50H69N9O8S2/c1-31(68(62,63)58-38-10-11-39(58)24-36(23-38)52-48(60)44-27-46(66-54-44)33-6-7-33)35-14-18-51-43(22-35)42-5-3-2-4-32(42)15-19-56-20-16-50(17-21-56)29-57(30-50)69(64,65)59-40-12-13-41(59)26-37(25-40)53-49(61)45-28-47(67-55-45)34-8-9-34/h2-5,27-28,31,33-41,43,51H,6-26,29-30H2,1H3,(H,52,60)(H,53,61)/t31-,35?,36?,37?,38-,39+,40-,41+,43?/m0/s1
InChIKeyUXQIJVQKDPMRKF-OQMQPKKOSA-N
XLogP5.21
TPSA203.53 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500988.29
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 5-cyclopropyl-N-[(1R,5S)-8-[(1S)-1-[2-[2-[2-[2-[[(1S,5R)-3-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]-2,7-diazaspiro[3.5]nonan-7-yl]ethyl]phenyl]piperidin-4-yl]ethyl]sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-1,2-oxazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-N-[(1R,5S)-8-[(1S)-1-[2-[2-[2-[2-[[(1S,5R)-3-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]-2,7-diazaspiro[3.5]nonan-7-yl]ethyl]phenyl]piperidin-4-yl]ethyl]sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-1,2-oxazole-3-carboxamide?
The IUPAC name of 5-cyclopropyl-N-[(1R,5S)-8-[(1S)-1-[2-[2-[2-[2-[[(1S,5R)-3-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]-2,7-diazaspiro[3.5]nonan-7-yl]ethyl]phenyl]piperidin-4-yl]ethyl]sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-1,2-oxazole-3-carboxamide (CID 146426821) is 5-cyclopropyl-N-[(1R,5S)-8-[(1S)-1-[2-[2-[2-[2-[[(1S,5R)-3-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]-2,7-diazaspiro[3.5]nonan-7-yl]ethyl]phenyl]piperidin-4-yl]ethyl]sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 5-cyclopropyl-N-[(1R,5S)-8-[(1S)-1-[2-[2-[2-[2-[[(1S,5R)-3-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]-2,7-diazaspiro[3.5]nonan-7-yl]ethyl]phenyl]piperidin-4-yl]ethyl]sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for 5-cyclopropyl-N-[(1R,5S)-8-[(1S)-1-[2-[2-[2-[2-[[(1S,5R)-3-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]-2,7-diazaspiro[3.5]nonan-7-yl]ethyl]phenyl]piperidin-4-yl]ethyl]sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-1,2-oxazole-3-carboxamide is C[C@@H](C1CCNC(c2ccccc2CCN2CCC3(CC2)CN(S(=O)(=O)N2[C@@H]4CC[C@H]2CC(NC(=O)c2cc(C5CC5)on2)C4)C3)C1)S(=O)(=O)N1[C@@H]2CC[C@H]1CC(NC(=O)c1cc(C3CC3)on1)C2.
What is the InChIKey of 5-cyclopropyl-N-[(1R,5S)-8-[(1S)-1-[2-[2-[2-[2-[[(1S,5R)-3-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]-2,7-diazaspiro[3.5]nonan-7-yl]ethyl]phenyl]piperidin-4-yl]ethyl]sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-1,2-oxazole-3-carboxamide?
The InChIKey is UXQIJVQKDPMRKF-OQMQPKKOSA-N. The full InChI is InChI=1S/C50H69N9O8S2/c1-31(68(62,63)58-38-10-11-39(58)24-36(23-38)52-48(60)44-27-46(66-54-44)33-6-7-33)35-14-18-51-43(22-35)42-5-3-2-4-32(42)15-19-56-20-16-50(17-21-56)29-57(30-50)69(64,65)59-40-12-13-41(59)26-37(25-40)53-49(61)45-28-47(67-55-45)34-8-9-34/h2-5,27-28,31,33-41,43,51H,6-26,29-30H2,1H3,(H,52,60)(H,53,61)/t31-,35?,36?,37?,38-,39+,40-,41+,43?/m0/s1.
What are the key properties of 5-cyclopropyl-N-[(1R,5S)-8-[(1S)-1-[2-[2-[2-[2-[[(1S,5R)-3-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]-2,7-diazaspiro[3.5]nonan-7-yl]ethyl]phenyl]piperidin-4-yl]ethyl]sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-1,2-oxazole-3-carboxamide?
5-cyclopropyl-N-[(1R,5S)-8-[(1S)-1-[2-[2-[2-[2-[[(1S,5R)-3-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]-2,7-diazaspiro[3.5]nonan-7-yl]ethyl]phenyl]piperidin-4-yl]ethyl]sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-1,2-oxazole-3-carboxamide has a molecular weight of 988.29 g/mol, XLogP of 5.21, 15 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-N-[(1R,5S)-8-[(1S)-1-[2-[2-[2-[2-[[(1S,5R)-3-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]-2,7-diazaspiro[3.5]nonan-7-yl]ethyl]phenyl]piperidin-4-yl]ethyl]sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 146426821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).